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ENAMINE-ZINC03264236

 MMsINC code: MMs01338593
Type: Neutral
Formula: C22H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)N2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C22H22N2O4S2/c1-23(30(26,27)22-7-4-14-29-22)19-8-10-20(11-9-19)28-16-21(25)24-13-12-17-5-2-3-6-18(17)15-24/h2-11,14H,12-13,15-16H2,1H3

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Potential Energy
Epot(MMFF94)=124.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.56 g/mol  logS: -5.15604  SlogP: 3.80327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484397  Sterimol/B1: 3.60052  Sterimol/B2: 3.68257  Sterimol/B3: 4.19262
  Sterimol/B4: 7.31721  Sterimol/L: 18.3338 
 
 Surface and Volume Properties
  Accessible surface: 693.125  Positive charged surface: 380.358  Negative charged surface: 312.767  Volume: 395.75
  Hydrophobic surface: 592.487  Hydrophilic surface: 100.638
 
 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.