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PUBCHEM-ZINC03491268

 MMsINC code: MMs03015203
Type: Neutral
Formula: C25H29N3O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCc1ncccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H29N3O3S/c1-25(2,3)21-11-13-23(14-12-21)32(30,31)28-18-19-7-9-20(10-8-19)24(29)27-17-15-22-6-4-5-16-26-22/h4-14,16,28H,15,17-18H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.591 g/mol  logS: -5.88062  SlogP: 4.09647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298211  Sterimol/B1: 3.74316  Sterimol/B2: 4.09324  Sterimol/B3: 4.17389
  Sterimol/B4: 5.70403  Sterimol/L: 25.3255 
 
 Surface and Volume Properties
  Accessible surface: 789.79  Positive charged surface: 476.057  Negative charged surface: 313.733  Volume: 439.125
  Hydrophobic surface: 601.289  Hydrophilic surface: 188.501
 
 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.