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CHEMBRIDGE-ZINC03877285

 MMsINC code: MMs00755542
Type: Neutral
Formula: C17H20N4OS
SMILES:   S(CCOc1ccc(cc1C(C)C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C17H20N4OS/c1-11(2)13-8-12(3)4-5-14(13)22-6-7-23-17-15-16(19-9-18-15)20-10-21-17/h4-5,8-11H,6-7H2,1-3H3,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -6.31415  SlogP: 3.95582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251707  Sterimol/B1: 2.78381  Sterimol/B2: 3.62283  Sterimol/B3: 3.62579
  Sterimol/B4: 7.179  Sterimol/L: 18.2267 
 
 Surface and Volume Properties
  Accessible surface: 613.424  Positive charged surface: 437.019  Negative charged surface: 176.405  Volume: 322.25
  Hydrophobic surface: 424.485  Hydrophilic surface: 188.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.