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ASINEX-ZINC00127920

 MMsINC code: MMs00079597
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C16H15ClN2O2S/c17-11-7-3-1-5-9(11)15(21)19-16-13(14(18)20)10-6-2-4-8-12(10)22-16/h1,3,5,7H,2,4,6,8H2,(H2,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=72.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -5.3951  SlogP: 3.63144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254092  Sterimol/B1: 2.96239  Sterimol/B2: 3.17484  Sterimol/B3: 4.17834
  Sterimol/B4: 6.32874  Sterimol/L: 16.1494 
 
 Surface and Volume Properties
  Accessible surface: 544.989  Positive charged surface: 304.922  Negative charged surface: 240.067  Volume: 292.75
  Hydrophobic surface: 431.075  Hydrophilic surface: 113.914
 
 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.