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CHEMBRIDGE-ZINC01050298

 MMsINC code: MMs00653005
Type: Neutral
Formula: C18H17N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1n2-c3c(N(c2nn1)C)cccc3
InChI:   InChI=1/C18H17N5OS/c1-12-6-5-7-13(10-12)19-16(24)11-25-18-21-20-17-22(2)14-8-3-4-9-15(14)23(17)18/h3-10H,11H2,1-2H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -6.50225  SlogP: 3.38782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134424  Sterimol/B1: 2.31654  Sterimol/B2: 3.84305  Sterimol/B3: 3.99172
  Sterimol/B4: 6.01613  Sterimol/L: 19.1946 
 
 Surface and Volume Properties
  Accessible surface: 613.956  Positive charged surface: 367.325  Negative charged surface: 246.632  Volume: 328.875
  Hydrophobic surface: 482.177  Hydrophilic surface: 131.779
 
 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.