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ENAMINE-ZINC03362371

 MMsINC code: MMs01396554
Type: Neutral
Formula: C17H13N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnnn1-c1ccccc1
InChI:   InChI=1/C17H13N5OS/c23-16(14-10-18-15-9-5-4-8-13(14)15)11-24-17-19-20-21-22(17)12-6-2-1-3-7-12/h1-10,18H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -5.06562  SlogP: 3.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113172  Sterimol/B1: 2.71755  Sterimol/B2: 2.75136  Sterimol/B3: 2.82598
  Sterimol/B4: 7.30352  Sterimol/L: 18.0526 
 
 Surface and Volume Properties
  Accessible surface: 566.652  Positive charged surface: 254.556  Negative charged surface: 273.009  Volume: 303.75
  Hydrophobic surface: 425.184  Hydrophilic surface: 141.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.