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PUBCHEM-ZINC01138127

 MMsINC code: MMs02777466
Type: Neutral
Formula: C28H32N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CCCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C28H32N2O4S/c1-34-24-17-19-25(20-18-24)35(32,33)30(21-22-11-5-4-6-12-22)27-16-10-9-15-26(27)28(31)29-23-13-7-2-3-8-14-23/h4-6,9-12,15-20,23H,2-3,7-8,13-14,21H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.64 g/mol  logS: -7.07307  SlogP: 5.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144555  Sterimol/B1: 3.38331  Sterimol/B2: 4.31352  Sterimol/B3: 5.77511
  Sterimol/B4: 8.42388  Sterimol/L: 19.5482 
 
 Surface and Volume Properties
  Accessible surface: 713.063  Positive charged surface: 473.132  Negative charged surface: 239.931  Volume: 474.125
  Hydrophobic surface: 659.058  Hydrophilic surface: 54.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.