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ENAMINE-ZINC06905593

 MMsINC code: MMs01712181
Type: Neutral
Formula: C19H15N7O2S
SMILES:   s1cc(nc1NC(=O)c1ccc(-n2nnnc2)cc1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H15N7O2S/c1-12(27)21-15-6-2-13(3-7-15)17-10-29-19(22-17)23-18(28)14-4-8-16(9-5-14)26-11-20-24-25-26/h2-11H,1H3,(H,21,27)(H,22,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.442 g/mol  logS: -5.09932  SlogP: 2.9965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00252643  Sterimol/B1: 2.55644  Sterimol/B2: 2.55743  Sterimol/B3: 3.32692
  Sterimol/B4: 6.28124  Sterimol/L: 23.4303 
 
 Surface and Volume Properties
  Accessible surface: 655.471  Positive charged surface: 318.21  Negative charged surface: 303.638  Volume: 353.25
  Hydrophobic surface: 495.403  Hydrophilic surface: 160.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.