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CHEMBRIDGE-ZINC04949528

 MMsINC code: MMs00813331
Type: Neutral
Formula: C10H7ClN2O2S
SMILES:   Clc1ccc(cc1)\C=C/1\S\C(\NC\1=O)=N/O
InChI:   InChI=1/C10H7ClN2O2S/c11-7-3-1-6(2-4-7)5-8-9(14)12-10(13-15)16-8/h1-5,15H,(H,12,13,14)/b8-5+

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Potential Energy
Epot(MMFF94)=45.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.697 g/mol  logS: -3.64017  SlogP: 2.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339348  Sterimol/B1: 2.11077  Sterimol/B2: 3.30442  Sterimol/B3: 3.36765
  Sterimol/B4: 4.68593  Sterimol/L: 14.8437 
 
 Surface and Volume Properties
  Accessible surface: 428.918  Positive charged surface: 180.916  Negative charged surface: 248.002  Volume: 206.25
  Hydrophobic surface: 236.199  Hydrophilic surface: 192.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.