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CHEMBRIDGE-ZINC04996300

 MMsINC code: MMs00823860
Type: Neutral
Formula: C12H9N2OS+
SMILES:   s1c2[n+](cccn2)c(O)c1-c1ccccc1
InChI:   InChI=1/C12H8N2OS/c15-11-10(9-5-2-1-3-6-9)16-12-13-7-4-8-14(11)12/h1-8H/p+1

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Potential Energy
Epot(MMFF94)=67.7807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -4.0327  SlogP: 2.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249057  Sterimol/B1: 2.14083  Sterimol/B2: 2.26653  Sterimol/B3: 3.58053
  Sterimol/B4: 4.27398  Sterimol/L: 13.9344 
 
 Surface and Volume Properties
  Accessible surface: 417.328  Positive charged surface: 236.562  Negative charged surface: 180.766  Volume: 206.875
  Hydrophobic surface: 329.764  Hydrophilic surface: 87.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.