logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01750712

 MMsINC code: MMs02362018
Type: Neutral
Formula: C30H35N5O2S
SMILES:   S(=O)(=O)(N(CCCc1c(nc(nc1NCCCc1ccccc1)N)C)c1ccccc1)c1ccc(cc1
)C
InChI:   InChI=1/C30H35N5O2S/c1-23-17-19-27(20-18-23)38(36,37)35(26-14-7-4-8-15-26)22-10-16-28-24(2)33-30(31)34-29(28)32-21-9-13-25-11-5-3-6-12-25/h3-8,11-12,14-15,17-20H,9-10,13,16,21-22H2,1-2H3,(H3,31,32,33,34)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=81.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.709 g/mol  logS: -7.30509  SlogP: 5.54838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889621  Sterimol/B1: 2.41189  Sterimol/B2: 2.52913  Sterimol/B3: 5.9199
  Sterimol/B4: 14.0389  Sterimol/L: 16.8089 
 
 Surface and Volume Properties
  Accessible surface: 877.924  Positive charged surface: 536.467  Negative charged surface: 341.457  Volume: 519.625
  Hydrophobic surface: 724.544  Hydrophilic surface: 153.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.