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PUBCHEM-ZINC01139526

 MMsINC code: MMs02777750
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(NC(=O)C)cc1)c1cccc(C)c1C)c1ccccc1
InChI:   InChI=1/C24H25N3O4S/c1-17-8-7-11-23(18(17)2)27(32(30,31)22-9-5-4-6-10-22)16-24(29)26-21-14-12-20(13-15-21)25-19(3)28/h4-15H,16H2,1-3H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -5.96257  SlogP: 4.09584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589218  Sterimol/B1: 2.901  Sterimol/B2: 3.32521  Sterimol/B3: 5.25049
  Sterimol/B4: 8.92517  Sterimol/L: 20.1392 
 
 Surface and Volume Properties
  Accessible surface: 717.493  Positive charged surface: 408.695  Negative charged surface: 308.798  Volume: 421.125
  Hydrophobic surface: 586.92  Hydrophilic surface: 130.573
 
 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.