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NIH-ZINC02813806

 MMsINC code: MMs02524313
Type: Neutral
Formula: C14H17N3OS
SMILES:   S(CCOc1cc(ccc1)C)c1nc(nc(c1)C)N
InChI:   InChI=1/C14H17N3OS/c1-10-4-3-5-12(8-10)18-6-7-19-13-9-11(2)16-14(15)17-13/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -4.57505  SlogP: 2.84674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771485  Sterimol/B1: 2.51235  Sterimol/B2: 2.51515  Sterimol/B3: 3.41726
  Sterimol/B4: 5.86949  Sterimol/L: 18.1206 
 
 Surface and Volume Properties
  Accessible surface: 553.446  Positive charged surface: 354.632  Negative charged surface: 198.814  Volume: 270.125
  Hydrophobic surface: 408.346  Hydrophilic surface: 145.1
 
 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.