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ENAMINE-ZINC00949134

 MMsINC code: MMs01236550
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.457 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: 0.166327  Sterimol/B1: 2.4025  Sterimol/B2: 3.68682  Sterimol/B3: 5.90482
  Sterimol/B4: 9.93305  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 663.837  Positive charged surface: 385.022  Negative charged surface: 278.815  Volume: 385.75
  Hydrophobic surface: 545.787  Hydrophilic surface: 118.05
 
 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.