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PUBCHEM-ZINC01145622

 MMsINC code: MMs02778764
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1OC)C
InChI:   InChI=1/C25H27N3O5S/c1-18(19-11-5-4-6-12-19)26-25(30)20-13-7-8-14-21(20)27-24(29)17-28(34(3,31)32)22-15-9-10-16-23(22)33-2/h4-16,18H,17H2,1-3H3,(H,26,30)(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -5.58649  SlogP: 3.6864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104818  Sterimol/B1: 3.71637  Sterimol/B2: 3.89869  Sterimol/B3: 6.20673
  Sterimol/B4: 8.48698  Sterimol/L: 19.0168 
 
 Surface and Volume Properties
  Accessible surface: 759.339  Positive charged surface: 442.672  Negative charged surface: 316.668  Volume: 447.75
  Hydrophobic surface: 635.383  Hydrophilic surface: 123.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.