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ENAMINE-ZINC03287105

 MMsINC code: MMs01351048
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C18H22N2O4S2/c1-20(26(22,23)18-7-4-12-25-18)15-8-10-16(11-9-15)24-13-17(21)19-14-5-2-3-6-14/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.26618  SlogP: 3.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356234  Sterimol/B1: 2.96923  Sterimol/B2: 3.11851  Sterimol/B3: 4.49073
  Sterimol/B4: 7.86768  Sterimol/L: 18.8829 
 
 Surface and Volume Properties
  Accessible surface: 648.364  Positive charged surface: 378.808  Negative charged surface: 269.556  Volume: 352
  Hydrophobic surface: 540.464  Hydrophilic surface: 107.9
 
 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.