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ENAMINE-ZINC03495665

 MMsINC code: MMs01473762
Type: Neutral
Formula: C17H12N4O2S2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NC(=O)c1ccccc1)cccc2
InChI:   InChI=1/C17H12N4O2S2/c22-14(18-15(23)11-6-2-1-3-7-11)10-24-16-19-20-17-21(16)12-8-4-5-9-13(12)25-17/h1-9H,10H2,(H,18,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -6.85796  SlogP: 2.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00156127  Sterimol/B1: 2.36535  Sterimol/B2: 2.38373  Sterimol/B3: 4.84988
  Sterimol/B4: 4.90043  Sterimol/L: 19.9213 
 
 Surface and Volume Properties
  Accessible surface: 594.356  Positive charged surface: 268.387  Negative charged surface: 325.969  Volume: 318.125
  Hydrophobic surface: 426.232  Hydrophilic surface: 168.124
 
 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.