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CHEMBRIDGE-ZINC02869481

 MMsINC code: MMs00730034
Type: Neutral
Formula: C18H20N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)CC(=O)Nc1ccccc1C)C
InChI:   InChI=1/C18H20N6O2S2/c1-11-6-4-5-7-13(11)20-15(25)8-14-22-23-18(24(14)3)28-10-16(26)21-17-19-12(2)9-27-17/h4-7,9H,8,10H2,1-3H3,(H,20,25)(H,19,21,26)

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Potential Energy
Epot(MMFF94)=81.2497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -5.30547  SlogP: 3.15961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337131  Sterimol/B1: 2.31884  Sterimol/B2: 3.32456  Sterimol/B3: 5.28549
  Sterimol/B4: 5.90249  Sterimol/L: 22.8231 
 
 Surface and Volume Properties
  Accessible surface: 705.731  Positive charged surface: 422.366  Negative charged surface: 283.365  Volume: 372.375
  Hydrophobic surface: 527.754  Hydrophilic surface: 177.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.