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KEYORGANICS-ZINC01392883

 MMsINC code: MMs02101004
Type: Neutral
Formula: C13H11N3S
SMILES:   s1c(-c2n[nH]cc2)c(nc1-c1ccccc1)C
InChI:   InChI=1/C13H11N3S/c1-9-12(11-7-8-14-16-11)17-13(15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -4.05358  SlogP: 3.50862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004148  Sterimol/B1: 2.1873  Sterimol/B2: 2.28164  Sterimol/B3: 2.51224
  Sterimol/B4: 6.50142  Sterimol/L: 15.0949 
 
 Surface and Volume Properties
  Accessible surface: 458.281  Positive charged surface: 255.545  Negative charged surface: 202.736  Volume: 229.5
  Hydrophobic surface: 359.26  Hydrophilic surface: 99.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.