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PUBCHEM-ZINC05626226

 MMsINC code: MMs03328639
Type: Neutral
Formula: C10H8ClN3OS
SMILES:   Clc1cc(ccc1)CSC1=NC(=O)C=NN1
InChI:   InChI=1/C10H8ClN3OS/c11-8-3-1-2-7(4-8)6-16-10-13-9(15)5-12-14-10/h1-5H,6H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=42.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.713 g/mol  logS: -4.1833  SlogP: 2.3112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750366  Sterimol/B1: 2.42439  Sterimol/B2: 3.72832  Sterimol/B3: 4.10763
  Sterimol/B4: 5.93337  Sterimol/L: 14.4472 
 
 Surface and Volume Properties
  Accessible surface: 448.129  Positive charged surface: 210.079  Negative charged surface: 238.05  Volume: 212.25
  Hydrophobic surface: 258.064  Hydrophilic surface: 190.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.