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NCID-ZINC01659210

 MMsINC code: MMs02296866
Type: Neutral
Formula: C27H28N2O2S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C1CC2C(C=C1)CNc1c2cccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H28N2O2S/c1-20-11-15-24(16-12-20)32(30,31)29(19-21-7-3-2-4-8-21)23-14-13-22-18-28-27-10-6-5-9-25(27)26(22)17-23/h2-16,22-23,26,28H,17-19H2,1H3/t22-,23+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.599 g/mol  logS: -5.8024  SlogP: 5.60632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822723  Sterimol/B1: 3.41933  Sterimol/B2: 4.15484  Sterimol/B3: 5.55347
  Sterimol/B4: 6.13499  Sterimol/L: 17.6467 
 
 Surface and Volume Properties
  Accessible surface: 637.197  Positive charged surface: 400.444  Negative charged surface: 236.753  Volume: 427.875
  Hydrophobic surface: 558.058  Hydrophilic surface: 79.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.