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NANOSIN-ZINC01514377

 MMsINC code: MMs02198177
Type: Neutral
Formula: C10H9N2S+
SMILES:   s1c2c(c3[nH]c([nH+]c3cc2)C)cc1
InChI:   InChI=1/C10H8N2S/c1-6-11-8-2-3-9-7(4-5-13-9)10(8)12-6/h2-5H,1H3,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=38.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.262 g/mol  logS: -3.27291  SlogP: 2.50512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117464  Sterimol/B1: 2.18513  Sterimol/B2: 2.5282  Sterimol/B3: 3.37454
  Sterimol/B4: 5.49379  Sterimol/L: 11.7261 
 
 Surface and Volume Properties
  Accessible surface: 372.826  Positive charged surface: 210.422  Negative charged surface: 162.404  Volume: 177.5
  Hydrophobic surface: 300.241  Hydrophilic surface: 72.585
 
 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


MMs02198178
NANOSIN-ZINC01514377