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ENAMINE-ZINC03446339

 MMsINC code: MMs01447664
Type: Neutral
Formula: C25H24N6O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCc1nc(nc(n1)N)Nc1ccccc1C)=
O
InChI:   InChI=1/C25H24N6O4S/c1-17-8-5-6-13-21(17)28-25-30-22(29-24(26)31-25)16-35-23(32)19-11-7-12-20(14-19)36(33,34)27-15-18-9-3-2-4-10-18/h2-14,27H,15-16H2,1H3,(H3,26,28,29,30,31)

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Potential Energy
Epot(MMFF94)=21.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.571 g/mol  logS: -6.74268  SlogP: 3.87412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335678  Sterimol/B1: 3.11479  Sterimol/B2: 4.0208  Sterimol/B3: 4.34473
  Sterimol/B4: 8.03505  Sterimol/L: 24.2809 
 
 Surface and Volume Properties
  Accessible surface: 832.335  Positive charged surface: 481.256  Negative charged surface: 351.079  Volume: 453.5
  Hydrophobic surface: 565.747  Hydrophilic surface: 266.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.