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ENAMINE-ZINC00949132

 MMsINC code: MMs01236549
Type: Neutral
Formula: C23H22N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(O)cc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O4S/c1-16-6-12-21(13-7-16)30(28,29)25-15-18-5-3-2-4-17(18)14-22(25)23(27)24-19-8-10-20(26)11-9-19/h2-13,22,26H,14-15H2,1H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -5.35861  SlogP: 3.72129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164096  Sterimol/B1: 2.35127  Sterimol/B2: 3.78296  Sterimol/B3: 5.9226
  Sterimol/B4: 9.80894  Sterimol/L: 16.7538 
 
 Surface and Volume Properties
  Accessible surface: 658.299  Positive charged surface: 384.344  Negative charged surface: 273.956  Volume: 383.125
  Hydrophobic surface: 539.7  Hydrophilic surface: 118.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.