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CHEMBRIDGE-ZINC00122612

 MMsINC code: MMs00589687
Type: Neutral
Formula: C13H11N2S+
SMILES:   Sc1[nH+]c2c(n1-c1ccccc1)cccc2
InChI:   InChI=1/C13H10N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16)/p+1

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Potential Energy
Epot(MMFF94)=38.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.311 g/mol  logS: -5.11778  SlogP: 2.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725373  Sterimol/B1: 2.96335  Sterimol/B2: 3.04035  Sterimol/B3: 3.64652
  Sterimol/B4: 6.34346  Sterimol/L: 12.7717 
 
 Surface and Volume Properties
  Accessible surface: 430.623  Positive charged surface: 233.258  Negative charged surface: 197.366  Volume: 221
  Hydrophobic surface: 335.196  Hydrophilic surface: 95.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00589688
CHEMBRIDGE-ZINC00122612