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ENAMINE-ZINC03549140

 MMsINC code: MMs01502512
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H22N2O4S/c1-16-9-10-18(15-21(16)29(26,27)24-11-13-28-14-12-24)22(25)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-10,15H,11-14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=127.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.59826  SlogP: 3.42142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227028  Sterimol/B1: 2.55117  Sterimol/B2: 3.2151  Sterimol/B3: 4.00897
  Sterimol/B4: 7.84286  Sterimol/L: 19.1871 
 
 Surface and Volume Properties
  Accessible surface: 638.874  Positive charged surface: 370.781  Negative charged surface: 258.11  Volume: 373.25
  Hydrophobic surface: 541.449  Hydrophilic surface: 97.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.