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ENAMINE-ZINC05111047

 MMsINC code: MMs01587430
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   s1c(ccc1C)C(OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1)=O
InChI:   InChI=1/C18H20N2O5S2/c1-13-7-8-16(26-13)18(22)25-12-17(21)19-14-5-4-6-15(11-14)27(23,24)20-9-2-3-10-20/h4-8,11H,2-3,9-10,12H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=62.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -4.34904  SlogP: 2.63652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248333  Sterimol/B1: 3.32667  Sterimol/B2: 3.55574  Sterimol/B3: 4.52807
  Sterimol/B4: 6.03777  Sterimol/L: 21.0215 
 
 Surface and Volume Properties
  Accessible surface: 669.794  Positive charged surface: 390.432  Negative charged surface: 279.361  Volume: 355.875
  Hydrophobic surface: 525.753  Hydrophilic surface: 144.041
 
 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.