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NCID-ZINC05641455

 MMsINC code: MMs02482294
Type: Neutral
Formula: C9H7ClN2OS
SMILES:   Clc1ccc(cc1)C1=NNC(SC1)=O
InChI:   InChI=1/C9H7ClN2OS/c10-7-3-1-6(2-4-7)8-5-14-9(13)12-11-8/h1-4H,5H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=59.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.687 g/mol  logS: -4.00002  SlogP: 2.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166421  Sterimol/B1: 2.49963  Sterimol/B2: 2.66254  Sterimol/B3: 3.03727
  Sterimol/B4: 4.89707  Sterimol/L: 13.8302 
 
 Surface and Volume Properties
  Accessible surface: 391.793  Positive charged surface: 159.426  Negative charged surface: 232.367  Volume: 185.5
  Hydrophobic surface: 242.531  Hydrophilic surface: 149.262
 
 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.