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NANOSIN-ZINC01514377

 MMsINC code: MMs02198178
Type: Tautomer
Formula: C10H8N2S
SMILES:   s1c2c(c3[nH]c(nc3cc2)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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -3.2973  SlogP: 3.08602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114033  Sterimol/B1: 2.1857  Sterimol/B2: 2.51188  Sterimol/B3: 3.59547
  Sterimol/B4: 5.281  Sterimol/L: 11.8595 
 
 Surface and Volume Properties
  Accessible surface: 369.858  Positive charged surface: 188.842  Negative charged surface: 175.193  Volume: 175.125
  Hydrophobic surface: 326.741  Hydrophilic surface: 43.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02198177
NANOSIN-ZINC01514377