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CHEMDIV-ZINC06804704

 MMsINC code: MMs01031893
Type: Neutral
Formula: C18H19ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C18H19ClN2OS/c1-12(8-9-13-6-4-3-5-7-13)20-18(22)15-10-16-14(21(15)2)11-17(19)23-16/h3-7,10-12H,8-9H2,1-2H3,(H,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=35.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.882 g/mol  logS: -4.89429  SlogP: 5.00347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650528  Sterimol/B1: 2.19211  Sterimol/B2: 2.48022  Sterimol/B3: 5.17742
  Sterimol/B4: 8.59992  Sterimol/L: 17.9529 
 
 Surface and Volume Properties
  Accessible surface: 607.895  Positive charged surface: 312.869  Negative charged surface: 295.026  Volume: 327
  Hydrophobic surface: 557.427  Hydrophilic surface: 50.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.