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


CHEMDIV-ZINC06901528

 MMsINC code: MMs01059344
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)C(C(=O)NCc2cc(ccc2)C)C)cc1
InChI:   InChI=1/C23H27N3O3S/c1-17-6-5-7-19(14-17)16-24-23(27)18(2)26-13-10-20-15-21(8-9-22(20)26)30(28,29)25-11-3-4-12-25/h5-10,13-15,18H,3-4,11-12,16H2,1-2H3,(H,24,27)/t18-/m1/s1

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)=53.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.77633  SlogP: 3.97352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536384  Sterimol/B1: 2.6347  Sterimol/B2: 4.54965  Sterimol/B3: 5.35027
  Sterimol/B4: 5.86125  Sterimol/L: 21.4253 
 
 Surface and Volume Properties
  Accessible surface: 729.902  Positive charged surface: 447.436  Negative charged surface: 277.091  Volume: 408.5
  Hydrophobic surface: 604.765  Hydrophilic surface: 125.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.