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CHEMDIV-ZINC06798811

 MMsINC code: MMs01027174
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NC2CCCC2)cc(cc3)C)cc1
InChI:   InChI=1/C21H21ClN2OS/c1-13-6-11-17-18(12-13)24-19(21(25)23-15-4-2-3-5-15)20(17)26-16-9-7-14(22)8-10-16/h6-12,15,24H,2-5H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=57.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -6.98322  SlogP: 5.95332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109124  Sterimol/B1: 2.24163  Sterimol/B2: 3.87664  Sterimol/B3: 5.12984
  Sterimol/B4: 11.2047  Sterimol/L: 15.5043 
 
 Surface and Volume Properties
  Accessible surface: 647.739  Positive charged surface: 354.704  Negative charged surface: 290.531  Volume: 362.625
  Hydrophobic surface: 601.917  Hydrophilic surface: 45.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.