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COMGENEX-ZINC06669262

 MMsINC code: MMs01177450
Type: Neutral
Formula: C17H20ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)N(CC(C)C)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C17H20ClN3O2S/c1-11(2)9-21(16(23)13-5-4-6-14(18)7-13)10-15(22)20-17-19-8-12(3)24-17/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=87.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.885 g/mol  logS: -4.67125  SlogP: 3.84182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840143  Sterimol/B1: 3.53053  Sterimol/B2: 3.67187  Sterimol/B3: 4.62472
  Sterimol/B4: 8.7628  Sterimol/L: 15.2617 
 
 Surface and Volume Properties
  Accessible surface: 614.345  Positive charged surface: 335.922  Negative charged surface: 278.423  Volume: 334.875
  Hydrophobic surface: 499.422  Hydrophilic surface: 114.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.