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CHEMBRIDGE-ZINC01114937

 MMsINC code: MMs00663022
Type: Neutral
Formula: C21H16ClNO2S
SMILES:   Clc1ccccc1OCCn1cc(c2c1cccc2)C(=O)c1sccc1
InChI:   InChI=1/C21H16ClNO2S/c22-17-7-2-4-9-19(17)25-12-11-23-14-16(15-6-1-3-8-18(15)23)21(24)20-10-5-13-26-20/h1-10,13-14H,11-12H2

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Potential Energy
Epot(MMFF94)=104.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.883 g/mol  logS: -6.02728  SlogP: 5.9326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823478  Sterimol/B1: 2.45145  Sterimol/B2: 3.96628  Sterimol/B3: 5.10532
  Sterimol/B4: 10.6311  Sterimol/L: 16.5475 
 
 Surface and Volume Properties
  Accessible surface: 632.246  Positive charged surface: 284.132  Negative charged surface: 342.271  Volume: 347.875
  Hydrophobic surface: 589.873  Hydrophilic surface: 42.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.