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CHEMBRIDGE-ZINC00122802

 MMsINC code: MMs00589703
Type: Neutral
Formula: C15H12N3S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C15H11N3S2/c1-2-6-11-10(5-1)16-14(17-11)9-19-15-18-12-7-3-4-8-13(12)20-15/h1-8H,9H2,(H,16,17)/p+1

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Potential Energy
Epot(MMFF94)=33.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -5.68816  SlogP: 4.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426108  Sterimol/B1: 3.30673  Sterimol/B2: 3.85125  Sterimol/B3: 4.41863
  Sterimol/B4: 4.72064  Sterimol/L: 18.0251 
 
 Surface and Volume Properties
  Accessible surface: 532.415  Positive charged surface: 292.684  Negative charged surface: 239.731  Volume: 274.625
  Hydrophobic surface: 398.649  Hydrophilic surface: 133.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00589704
CHEMBRIDGE-ZINC00122802