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PUBCHEM-ZINC03028714

 MMsINC code: MMs02982621
Type: Neutral
Formula: C12H8ClN3OS
SMILES:   Clc1nc2SC=Cn2c1\C=N\c1ccccc1O
InChI:   InChI=1/C12H8ClN3OS/c13-11-9(16-5-6-18-12(16)15-11)7-14-8-3-1-2-4-10(8)17/h1-7,17H/b14-7+

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Potential Energy
Epot(MMFF94)=61.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.735 g/mol  logS: -3.85996  SlogP: 3.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542452  Sterimol/B1: 2.46902  Sterimol/B2: 2.71549  Sterimol/B3: 3.79543
  Sterimol/B4: 6.68728  Sterimol/L: 14.4996 
 
 Surface and Volume Properties
  Accessible surface: 465.966  Positive charged surface: 200.581  Negative charged surface: 265.385  Volume: 235.25
  Hydrophobic surface: 361.608  Hydrophilic surface: 104.358
 
 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.