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ENAMINE-ZINC03524278

 MMsINC code: MMs01490859
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCc2ccc(cc2)C)c(N2CCOCC2)cc1
InChI:   InChI=1/C24H31N3O4S/c1-19-5-7-20(8-6-19)18-25-24(28)22-17-21(32(29,30)27-11-3-2-4-12-27)9-10-23(22)26-13-15-31-16-14-26/h5-10,17H,2-4,11-16,18H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -4.65943  SlogP: 3.20262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108864  Sterimol/B1: 4.20723  Sterimol/B2: 4.24325  Sterimol/B3: 5.22434
  Sterimol/B4: 9.84708  Sterimol/L: 16.5536 
 
 Surface and Volume Properties
  Accessible surface: 759  Positive charged surface: 532.608  Negative charged surface: 226.392  Volume: 434.75
  Hydrophobic surface: 650.58  Hydrophilic surface: 108.42
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.