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ENAMINE-ZINC03555812

 MMsINC code: MMs01506269
Type: Neutral
Formula: C16H16N4OS
SMILES:   s1c(cnc1NC(=O)c1ccc(-n2nc(cc2C)C)cc1)C
InChI:   InChI=1/C16H16N4OS/c1-10-8-11(2)20(19-10)14-6-4-13(5-7-14)15(21)18-16-17-9-12(3)22-16/h4-9H,1-3H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -3.92032  SlogP: 3.50636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164118  Sterimol/B1: 2.16308  Sterimol/B2: 2.31204  Sterimol/B3: 3.39819
  Sterimol/B4: 6.37683  Sterimol/L: 19.249 
 
 Surface and Volume Properties
  Accessible surface: 573.979  Positive charged surface: 327.106  Negative charged surface: 246.873  Volume: 293.625
  Hydrophobic surface: 493.818  Hydrophilic surface: 80.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.