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ENAMINE-ZINC03216425

 MMsINC code: MMs01310336
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C25H27N3O4S/c1-18-7-11-21(12-8-18)27-33(30,31)24-17-20(10-9-19(24)2)25(29)26-22-5-3-4-6-23(22)28-13-15-32-16-14-28/h3-12,17,27H,13-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -5.86999  SlogP: 4.19314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173402  Sterimol/B1: 2.14009  Sterimol/B2: 3.80046  Sterimol/B3: 7.17502
  Sterimol/B4: 10.1579  Sterimol/L: 16.4058 
 
 Surface and Volume Properties
  Accessible surface: 729.338  Positive charged surface: 446.071  Negative charged surface: 283.268  Volume: 431
  Hydrophobic surface: 604.292  Hydrophilic surface: 125.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.