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PUBCHEM-ZINC05331000

 MMsINC code: MMs03241530
Type: Neutral
Formula: C24H26N2O2S
SMILES:   S1(OC(c2c1cc(cc2)C)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)=O
InChI:   InChI=1/C24H26N2O2S/c1-17-6-15-22-23(16-17)29(27)28-24(22,18-7-11-20(12-8-18)25(2)3)19-9-13-21(14-10-19)26(4)5/h6-16H,1-5H3/t29-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -5.91655  SlogP: 4.78322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209526  Sterimol/B1: 2.17076  Sterimol/B2: 2.90646  Sterimol/B3: 6.39014
  Sterimol/B4: 11.8663  Sterimol/L: 15.768 
 
 Surface and Volume Properties
  Accessible surface: 673.863  Positive charged surface: 489.211  Negative charged surface: 184.652  Volume: 395.375
  Hydrophobic surface: 613.805  Hydrophilic surface: 60.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.