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


NCID-ZINC05842945

 MMsINC code: MMs02506053
Type: Neutral
Formula: C25H37N5O5S
SMILES:   S(=O)(=O)(NCC(=O)N(CCCCNC(=O)C)CCCNC(=O)C)c1c2c(ccc1)c(N(C)C
)ccc2
InChI:   InChI=1/C25H37N5O5S/c1-19(31)26-14-5-6-16-30(17-9-15-27-20(2)32)25(33)18-28-36(34,35)24-13-8-10-21-22(24)11-7-12-23(21)29(3)4/h7-8,10-13,28H,5-6,9,14-18H2,1-4H3,(H,26,31)(H,27,32)

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)=101.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.667 g/mol  logS: -4.0599  SlogP: 1.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810778  Sterimol/B1: 3.44146  Sterimol/B2: 5.35223  Sterimol/B3: 6.2219
  Sterimol/B4: 9.38096  Sterimol/L: 23.2438 
 
 Surface and Volume Properties
  Accessible surface: 884.981  Positive charged surface: 601.939  Negative charged surface: 276.902  Volume: 497.125
  Hydrophobic surface: 669.317  Hydrophilic surface: 215.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.