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CHEMBRIDGE-ZINC00269727

 MMsINC code: MMs00599106
Type: Neutral
Formula: C13H14N4OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nncn1C
InChI:   InChI=1/C13H14N4OS/c1-16-9-14-15-13(16)19-8-12(18)17-7-6-10-4-2-3-5-11(10)17/h2-5,9H,6-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.348 g/mol  logS: -3.57484  SlogP: 1.85567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142354  Sterimol/B1: 2.38692  Sterimol/B2: 2.51391  Sterimol/B3: 3.55668
  Sterimol/B4: 5.85472  Sterimol/L: 14.8133 
 
 Surface and Volume Properties
  Accessible surface: 488.399  Positive charged surface: 322.353  Negative charged surface: 166.046  Volume: 252.25
  Hydrophobic surface: 378.853  Hydrophilic surface: 109.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.