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ENAMINE-ZINC03388576

 MMsINC code: MMs01412202
Type: Neutral
Formula: C25H26N2O4S
SMILES:   S(=O)(=O)(N(C(C(=O)NCc1ccccc1)C)c1ccc(cc1)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O4S/c1-18-9-15-24(16-10-18)32(30,31)27(23-13-11-22(12-14-23)20(3)28)19(2)25(29)26-17-21-7-5-4-6-8-21/h4-16,19H,17H2,1-3H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.559 g/mol  logS: -6.17617  SlogP: 4.36422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959279  Sterimol/B1: 2.42483  Sterimol/B2: 2.96303  Sterimol/B3: 5.57376
  Sterimol/B4: 12.3267  Sterimol/L: 18.1681 
 
 Surface and Volume Properties
  Accessible surface: 737.201  Positive charged surface: 413.447  Negative charged surface: 323.754  Volume: 428.625
  Hydrophobic surface: 601.925  Hydrophilic surface: 135.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.