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CHEMBRIDGE-ZINC04996202

 MMsINC code: MMs00823842
Type: Neutral
Formula: C14H9ClN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(NC\1=O)=N
InChI:   InChI=1/C14H9ClN2O2S/c15-10-4-2-1-3-9(10)11-6-5-8(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)=44.4356 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: 0.0513857  Sterimol/B1: 2.20013  Sterimol/B2: 3.62809  Sterimol/B3: 5.05299
  Sterimol/B4: 5.93472  Sterimol/L: 14.7364 
 
 Surface and Volume Properties
  Accessible surface: 492.137  Positive charged surface: 233.021  Negative charged surface: 259.116  Volume: 255.625
  Hydrophobic surface: 326.782  Hydrophilic surface: 165.355
 
 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.