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KEYORGANICS-ZINC01404644

MMsINC code: MMs02108799

Type: Neutral
Formula: C16H10ClNOS
SMILES:   Clc1cc(ccc1)COc1c2c(sc1C#N)cccc2
InChI:   InChI=1/C16H10ClNOS/c17-12-5-3-4-11(8-12)10-19-16-13-6-1-2-7-14(13)20-15(16)9-18/h1-8H,10H2

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Potential Energy
Epot(MMFF94)=56.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.781 g/mol  logS: -5.94173  SlogP: 5.27178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172694  Sterimol/B1: 2.26653  Sterimol/B2: 2.56459  Sterimol/B3: 2.95648
  Sterimol/B4: 8.18499  Sterimol/L: 14.9827 
 
 Surface and Volume Properties
  Accessible surface: 514.594  Positive charged surface: 206.84  Negative charged surface: 302.787  Volume: 270.5
  Hydrophobic surface: 435.23  Hydrophilic surface: 79.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.