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IBS-ZINC04676643

 MMsINC code: MMs01888438
Type: Neutral
Formula: C10H6Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1\C=C/1\S\C(\NC\1=O)=N/O
InChI:   InChI=1/C10H6Cl2N2O2S/c11-6-2-1-5(7(12)4-6)3-8-9(15)13-10(14-16)17-8/h1-4,16H,(H,13,14,15)/b8-3+

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Potential Energy
Epot(MMFF94)=45.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.142 g/mol  logS: -4.37446  SlogP: 2.9425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376565  Sterimol/B1: 2.3917  Sterimol/B2: 2.5162  Sterimol/B3: 3.41357
  Sterimol/B4: 6.34593  Sterimol/L: 14.8362 
 
 Surface and Volume Properties
  Accessible surface: 452.578  Positive charged surface: 162.65  Negative charged surface: 289.928  Volume: 220.625
  Hydrophobic surface: 259.611  Hydrophilic surface: 192.967
 
 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.