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CHEMDIV-ZINC05036547

 MMsINC code: MMs00982240
Type: Neutral
Formula: C16H15ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCCc1ccccc1
InChI:   InChI=1/C16H15ClN2OS/c1-19-12-10-15(17)21-14(12)9-13(19)16(20)18-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=35.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.828 g/mol  logS: -4.36531  SlogP: 4.22487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407507  Sterimol/B1: 1.969  Sterimol/B2: 3.53544  Sterimol/B3: 3.82157
  Sterimol/B4: 6.90538  Sterimol/L: 19.3187 
 
 Surface and Volume Properties
  Accessible surface: 565.02  Positive charged surface: 284.831  Negative charged surface: 280.189  Volume: 291.625
  Hydrophobic surface: 521.211  Hydrophilic surface: 43.809
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.