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CHEMDIV-ZINC06798816

 MMsINC code: MMs01027180
Type: Neutral
Formula: C19H19ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCC)cc(cc3)C)cc1
InChI:   InChI=1/C19H19ClN2OS/c1-3-10-21-19(23)17-18(24-14-7-5-13(20)6-8-14)15-9-4-12(2)11-16(15)22-17/h4-9,11,22H,3,10H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=47.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.893 g/mol  logS: -6.55628  SlogP: 5.42072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928822  Sterimol/B1: 4.43471  Sterimol/B2: 4.51754  Sterimol/B3: 4.5678
  Sterimol/B4: 9.09515  Sterimol/L: 15.6939 
 
 Surface and Volume Properties
  Accessible surface: 623.432  Positive charged surface: 336.775  Negative charged surface: 283.964  Volume: 338.75
  Hydrophobic surface: 546.755  Hydrophilic surface: 76.677
 
 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.