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ENAMINE-ZINC01146442

 MMsINC code: MMs01238599
Type: Neutral
Formula: C24H23N5O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1ccccc1OCC)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H23N5O4S/c1-3-33-22-11-7-6-10-21(22)28-23-24(27-20-9-5-4-8-19(20)26-23)29-34(31,32)18-14-12-17(13-15-18)25-16(2)30/h4-15H,3H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)

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Potential Energy
Epot(MMFF94)=135.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.545 g/mol  logS: -5.1758  SlogP: 4.5313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106503  Sterimol/B1: 2.18995  Sterimol/B2: 4.05787  Sterimol/B3: 5.61197
  Sterimol/B4: 11.0356  Sterimol/L: 18.8185 
 
 Surface and Volume Properties
  Accessible surface: 754.781  Positive charged surface: 438.026  Negative charged surface: 316.755  Volume: 427.25
  Hydrophobic surface: 561.405  Hydrophilic surface: 193.376
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.