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ENAMINE-ZINC03547282

 MMsINC code: MMs01501424
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(-n2nc(cc2C)C)cc1)c1ccc(OCC)cc
1
InChI:   InChI=1/C24H28N4O4S/c1-4-32-22-9-11-23(12-10-22)33(30,31)27-15-13-26(14-16-27)24(29)20-5-7-21(8-6-20)28-19(3)17-18(2)25-28/h5-12,17H,4,13-16H2,1-3H3

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Potential Energy
Epot(MMFF94)=130.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -4.44004  SlogP: 3.03454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543553  Sterimol/B1: 2.99901  Sterimol/B2: 3.8992  Sterimol/B3: 5.33094
  Sterimol/B4: 8.56543  Sterimol/L: 22.1708 
 
 Surface and Volume Properties
  Accessible surface: 771.294  Positive charged surface: 475.137  Negative charged surface: 296.157  Volume: 436.75
  Hydrophobic surface: 638.248  Hydrophilic surface: 133.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.