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CHEMBRIDGE-ZINC01081982

 MMsINC code: MMs00659520
Type: Neutral
Formula: C14H7Cl2NO2S2
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C/1\SC(=S)NC\1=O
InChI:   InChI=1/C14H7Cl2NO2S2/c15-9-3-1-7(5-10(9)16)11-4-2-8(19-11)6-12-13(18)17-14(20)21-12/h1-6H,(H,17,18,20)/b12-6+

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Potential Energy
Epot(MMFF94)=52.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.253 g/mol  logS: -7.95927  SlogP: 4.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00304446  Sterimol/B1: 2.3702  Sterimol/B2: 2.41701  Sterimol/B3: 3.73156
  Sterimol/B4: 6.59623  Sterimol/L: 16.6206 
 
 Surface and Volume Properties
  Accessible surface: 532.81  Positive charged surface: 172.907  Negative charged surface: 359.903  Volume: 279.625
  Hydrophobic surface: 352.87  Hydrophilic surface: 179.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.