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CHEMDIV-ZINC05036588

 MMsINC code: MMs00982265
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C17H17ClN2OS/c1-3-11-7-5-6-8-12(11)19-17(21)14-9-15-13(20(14)4-2)10-16(18)22-15/h5-10H,3-4H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=76.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -5.3627  SlogP: 5.45717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405365  Sterimol/B1: 2.21153  Sterimol/B2: 2.4568  Sterimol/B3: 3.4372
  Sterimol/B4: 7.22963  Sterimol/L: 16.9015 
 
 Surface and Volume Properties
  Accessible surface: 536.854  Positive charged surface: 245.049  Negative charged surface: 291.805  Volume: 305.375
  Hydrophobic surface: 469.448  Hydrophilic surface: 67.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.