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ENAMINE-ZINC03435614

 MMsINC code: MMs01440516
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(NC(C(=O)NC(c1ccccc1)c1ccccc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H25N3O4S/c1-17(27-32(30,31)22-15-13-21(14-16-22)25-18(2)28)24(29)26-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,23,27H,1-2H3,(H,25,28)(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -5.46789  SlogP: 3.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070324  Sterimol/B1: 2.99655  Sterimol/B2: 5.42605  Sterimol/B3: 5.98729
  Sterimol/B4: 6.01115  Sterimol/L: 19.5509 
 
 Surface and Volume Properties
  Accessible surface: 738.805  Positive charged surface: 397.065  Negative charged surface: 341.74  Volume: 421
  Hydrophobic surface: 569.381  Hydrophilic surface: 169.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.