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CHEMBRIDGE-ZINC01142850

 MMsINC code: MMs00670464
Type: Neutral
Formula: C22H22N4OS
SMILES:   s1c2c(nc(nc2NCc2ccccc2)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C22H22N4OS/c1-13-24-18-16-9-15-12-27-22(2,3)10-17(15)26-21(16)28-19(18)20(25-13)23-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=76.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -6.08533  SlogP: 5.54409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036306  Sterimol/B1: 2.0223  Sterimol/B2: 3.61009  Sterimol/B3: 3.62163
  Sterimol/B4: 9.54341  Sterimol/L: 19.3957 
 
 Surface and Volume Properties
  Accessible surface: 672.27  Positive charged surface: 426.731  Negative charged surface: 240.39  Volume: 372.875
  Hydrophobic surface: 540.656  Hydrophilic surface: 131.614
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.