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PUBCHEM-ZINC03004400

 MMsINC code: MMs02978402
Type: Neutral
Formula: C24H30N2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCC=1CCCCC=1)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O3S/c1-20-12-14-23(15-13-20)30(28,29)26(18-22-10-6-3-7-11-22)19-24(27)25-17-16-21-8-4-2-5-9-21/h3,6-8,10-15H,2,4-5,9,16-19H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -5.68018  SlogP: 4.45902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634459  Sterimol/B1: 2.40906  Sterimol/B2: 3.11584  Sterimol/B3: 5.07311
  Sterimol/B4: 11.9755  Sterimol/L: 18.765 
 
 Surface and Volume Properties
  Accessible surface: 733.937  Positive charged surface: 472.198  Negative charged surface: 261.739  Volume: 420.5
  Hydrophobic surface: 638.741  Hydrophilic surface: 95.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.