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CHEMBRIDGE-ZINC01096452

 MMsINC code: MMs00660236
Type: Neutral
Formula: C20H21ClN2O2S
SMILES:   Clc1ccc(SC(C(=O)Nc2ccccc2C(=O)N2CCCC2)C)cc1
InChI:   InChI=1/C20H21ClN2O2S/c1-14(26-16-10-8-15(21)9-11-16)19(24)22-18-7-3-2-6-17(18)20(25)23-12-4-5-13-23/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -6.05673  SlogP: 4.6953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187872  Sterimol/B1: 2.29952  Sterimol/B2: 3.37513  Sterimol/B3: 7.67975
  Sterimol/B4: 8.2167  Sterimol/L: 15.9129 
 
 Surface and Volume Properties
  Accessible surface: 639.697  Positive charged surface: 359.515  Negative charged surface: 280.182  Volume: 360.25
  Hydrophobic surface: 554.143  Hydrophilic surface: 85.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.