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PUBCHEM-ZINC00667525

 MMsINC code: MMs02723675
Type: Neutral
Formula: C28H32N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)N2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C28H32N2O4S/c1-29(21-25-10-6-3-7-11-25)35(32,33)27-14-12-26(13-15-27)34-22-28(31)30-18-16-24(17-19-30)20-23-8-4-2-5-9-23/h2-15,24H,16-22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.64 g/mol  logS: -5.95483  SlogP: 4.63377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270753  Sterimol/B1: 2.61314  Sterimol/B2: 4.18174  Sterimol/B3: 4.76127
  Sterimol/B4: 7.36056  Sterimol/L: 24.3336 
 
 Surface and Volume Properties
  Accessible surface: 817.485  Positive charged surface: 512.417  Negative charged surface: 305.069  Volume: 478.375
  Hydrophobic surface: 723.969  Hydrophilic surface: 93.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.