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CHEMBRIDGE-ZINC00630471

 MMsINC code: MMs00636931
Type: Neutral
Formula: C18H27N5OS
SMILES:   S(CC(=O)Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1nc([nH]n1)N
InChI:   InChI=1/C18H27N5OS/c1-17(2,3)11-7-12(18(4,5)6)9-13(8-11)20-14(24)10-25-16-21-15(19)22-23-16/h7-9H,10H2,1-6H3,(H,20,24)(H3,19,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.514 g/mol  logS: -7.96473  SlogP: 3.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446623  Sterimol/B1: 2.63383  Sterimol/B2: 3.8016  Sterimol/B3: 4.78551
  Sterimol/B4: 7.9887  Sterimol/L: 18.6397 
 
 Surface and Volume Properties
  Accessible surface: 648.695  Positive charged surface: 438.723  Negative charged surface: 209.972  Volume: 355.875
  Hydrophobic surface: 305.47  Hydrophilic surface: 343.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.