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PUBCHEM-ZINC01142902

 MMsINC code: MMs02778291
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1CC)C
InChI:   InChI=1/C25H27N3O4S/c1-3-20-13-7-10-16-23(20)28(33(2,31)32)18-24(29)27-22-15-9-8-14-21(22)25(30)26-17-19-11-5-4-6-12-19/h4-16H,3,17-18H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -5.88459  SlogP: 3.85007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102968  Sterimol/B1: 2.3498  Sterimol/B2: 3.29591  Sterimol/B3: 6.64053
  Sterimol/B4: 9.69167  Sterimol/L: 19.2023 
 
 Surface and Volume Properties
  Accessible surface: 759.826  Positive charged surface: 432.501  Negative charged surface: 327.325  Volume: 439.375
  Hydrophobic surface: 630.667  Hydrophilic surface: 129.159
 
 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.