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PUBCHEM-ZINC00628146

 MMsINC code: MMs02715751
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(ccc1)C)C
InChI:   InChI=1/C25H27N3O4S/c1-19-9-8-12-21(17-19)28(33(2,31)32)18-24(29)27-23-14-7-6-13-22(23)25(30)26-16-15-20-10-4-3-5-11-20/h3-14,17H,15-16,18H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -5.74429  SlogP: 3.37219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144973  Sterimol/B1: 2.21636  Sterimol/B2: 3.07476  Sterimol/B3: 8.78975
  Sterimol/B4: 8.97946  Sterimol/L: 18.491 
 
 Surface and Volume Properties
  Accessible surface: 770.477  Positive charged surface: 441.573  Negative charged surface: 328.904  Volume: 439.875
  Hydrophobic surface: 659.625  Hydrophilic surface: 110.852
 
 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.