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KEYORGANICS-ZINC01398196

 MMsINC code: MMs02104679
Type: Neutral
Formula: C14H13N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC)-c1ccccc1)C
InChI:   InChI=1/C14H13N3OS/c1-15-13(18)11-8-10-12(9-6-4-3-5-7-9)16-17(2)14(10)19-11/h3-8H,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -4.67409  SlogP: 3.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026788  Sterimol/B1: 2.54204  Sterimol/B2: 2.96099  Sterimol/B3: 3.40528
  Sterimol/B4: 7.62257  Sterimol/L: 15.2908 
 
 Surface and Volume Properties
  Accessible surface: 505.592  Positive charged surface: 315.464  Negative charged surface: 184.728  Volume: 255.75
  Hydrophobic surface: 430.222  Hydrophilic surface: 75.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.