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PUBCHEM-ZINC01234064

 MMsINC code: MMs02790926
Type: Neutral
Formula: C25H35NO4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(OC)=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C25H35NO4S/c1-16(2)20-14-21(17(3)4)24(22(15-20)18(5)6)31(28,29)26-23(25(27)30-7)13-19-11-9-8-10-12-19/h8-12,14-18,23,26H,13H2,1-7H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.624 g/mol  logS: -7.34658  SlogP: 5.11937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27252  Sterimol/B1: 3.69476  Sterimol/B2: 4.40025  Sterimol/B3: 7.28862
  Sterimol/B4: 7.35188  Sterimol/L: 16.6347 
 
 Surface and Volume Properties
  Accessible surface: 694.742  Positive charged surface: 468.028  Negative charged surface: 226.714  Volume: 444.5
  Hydrophobic surface: 545.218  Hydrophilic surface: 149.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.