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NCID-ZINC01646503

 MMsINC code: MMs02287139
Type: Neutral
Formula: C25H27NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)c1c(C)c(Cc2cc(ccc2)C)c(cc1C)C)c1ccccc1
InChI:   InChI=1/C25H27NO4S/c1-17-9-8-10-21(13-17)15-23-18(2)14-19(3)25(20(23)4)26(16-24(27)28)31(29,30)22-11-6-5-7-12-22/h5-14H,15-16H2,1-4H3,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.56 g/mol  logS: -6.5033  SlogP: 4.79095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251049  Sterimol/B1: 4.95462  Sterimol/B2: 5.508  Sterimol/B3: 5.58662
  Sterimol/B4: 6.25627  Sterimol/L: 16.1104 
 
 Surface and Volume Properties
  Accessible surface: 668.08  Positive charged surface: 382.963  Negative charged surface: 285.117  Volume: 416
  Hydrophobic surface: 544.946  Hydrophilic surface: 123.134
 
 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


MMs02287140
NCID-ZINC01646503