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ENAMINE-ZINC02655437

 MMsINC code: MMs01278505
Type: Neutral
Formula: C17H21N7OS
SMILES:   S(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)c1nc([nH]n1)N
InChI:   InChI=1/C17H21N7OS/c1-17(2,3)12-9-13(24(23-12)11-7-5-4-6-8-11)19-14(25)10-26-16-20-15(18)21-22-16/h4-9H,10H2,1-3H3,(H,19,25)(H3,18,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.469 g/mol  logS: -5.30944  SlogP: 2.6009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328452  Sterimol/B1: 2.21736  Sterimol/B2: 2.73095  Sterimol/B3: 4.89828
  Sterimol/B4: 10.5398  Sterimol/L: 18.3731 
 
 Surface and Volume Properties
  Accessible surface: 656.625  Positive charged surface: 399.182  Negative charged surface: 257.443  Volume: 345.375
  Hydrophobic surface: 363.024  Hydrophilic surface: 293.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.