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ENAMINE-ZINC03513113

 MMsINC code: MMs01484256
Type: Neutral
Formula: C15H14N6O2S
SMILES:   S(CC(=O)NC(=O)c1n(ccc1)C)c1nnnn1-c1ccccc1
InChI:   InChI=1/C15H14N6O2S/c1-20-9-5-8-12(20)14(23)16-13(22)10-24-15-17-18-19-21(15)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,16,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.383 g/mol  logS: -3.4944  SlogP: 1.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112828  Sterimol/B1: 2.28014  Sterimol/B2: 2.77324  Sterimol/B3: 2.78493
  Sterimol/B4: 7.48803  Sterimol/L: 18.7956 
 
 Surface and Volume Properties
  Accessible surface: 579.042  Positive charged surface: 295.718  Negative charged surface: 249.808  Volume: 301.875
  Hydrophobic surface: 414.722  Hydrophilic surface: 164.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.