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CHEMBRIDGE-ZINC00645882

 MMsINC code: MMs00637790
Type: Neutral
Formula: C17H20N6OS
SMILES:   S(CC(=O)Nc1c(n(nc1C)C)C)c1nnc(n1-c1ccccc1)C
InChI:   InChI=1/C17H20N6OS/c1-11-16(12(2)22(4)21-11)18-15(24)10-25-17-20-19-13(3)23(17)14-8-6-5-7-9-14/h5-9H,10H2,1-4H3,(H,18,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.454 g/mol  logS: -4.26994  SlogP: 3.01606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621965  Sterimol/B1: 2.18443  Sterimol/B2: 2.90833  Sterimol/B3: 5.97873
  Sterimol/B4: 6.82725  Sterimol/L: 17.3539 
 
 Surface and Volume Properties
  Accessible surface: 636.58  Positive charged surface: 398.757  Negative charged surface: 237.823  Volume: 337.875
  Hydrophobic surface: 509.63  Hydrophilic surface: 126.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.