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CHEMBRIDGE-ZINC05007468

 MMsINC code: MMs00825276
Type: Neutral
Formula: C14H9ClN2O2S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(NC\1=O)=N
InChI:   InChI=1/C14H9ClN2O2S/c15-9-3-1-2-8(6-9)11-5-4-10(19-11)7-12-13(18)17-14(16)20-12/h1-7H,(H2,16,17,18)/b12-7+

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Potential Energy
Epot(MMFF94)=37.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.757 g/mol  logS: -6.17246  SlogP: 3.73867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00271298  Sterimol/B1: 2.35416  Sterimol/B2: 2.38548  Sterimol/B3: 2.54517
  Sterimol/B4: 7.64483  Sterimol/L: 16.3508 
 
 Surface and Volume Properties
  Accessible surface: 502.079  Positive charged surface: 225.034  Negative charged surface: 277.044  Volume: 257.25
  Hydrophobic surface: 333.611  Hydrophilic surface: 168.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.