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ENAMINE-ZINC02640091

 MMsINC code: MMs01268518
Type: Neutral
Formula: C23H22N2O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)N2CCc3c2cccc3)cc1)c1ccccc1
InChI:   InChI=1/C23H22N2O4S/c1-24(30(27,28)21-8-3-2-4-9-21)19-11-13-20(14-12-19)29-17-23(26)25-16-15-18-7-5-6-10-22(18)25/h2-14H,15-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -5.24699  SlogP: 3.47977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02598  Sterimol/B1: 2.30146  Sterimol/B2: 3.73048  Sterimol/B3: 5.15862
  Sterimol/B4: 8.1838  Sterimol/L: 17.3479 
 
 Surface and Volume Properties
  Accessible surface: 681.297  Positive charged surface: 392.844  Negative charged surface: 288.452  Volume: 391.375
  Hydrophobic surface: 580.57  Hydrophilic surface: 100.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.