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CHEMBRIDGE-ZINC02668417

 MMsINC code: MMs00712989
Type: Neutral
Formula: C21H21ClN2O2S
SMILES:   Clc1ccccc1\C=C\C(=O)Nc1sc2c(CCCC2)c1C(=O)NCC=C
InChI:   InChI=1/C21H21ClN2O2S/c1-2-13-23-20(26)19-15-8-4-6-10-17(15)27-21(19)24-18(25)12-11-14-7-3-5-9-16(14)22/h2-3,5,7,9,11-12H,1,4,6,8,10,13H2,(H,23,26)(H,24,25)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.93 g/mol  logS: -6.29116  SlogP: 4.84794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282224  Sterimol/B1: 2.13241  Sterimol/B2: 2.34714  Sterimol/B3: 4.7022
  Sterimol/B4: 11.1205  Sterimol/L: 18.3711 
 
 Surface and Volume Properties
  Accessible surface: 686.542  Positive charged surface: 374.102  Negative charged surface: 312.44  Volume: 372.125
  Hydrophobic surface: 551.649  Hydrophilic surface: 134.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.