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ENAMINE-ZINC03384769

 MMsINC code: MMs01409640
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1c(ccc1C)C(OCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)=O
InChI:   InChI=1/C18H22N2O5S2/c1-4-20(5-2)27(23,24)15-9-7-14(8-10-15)19-17(21)12-25-18(22)16-11-6-13(3)26-16/h6-11H,4-5,12H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=62.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -4.45108  SlogP: 2.88252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273602  Sterimol/B1: 2.54135  Sterimol/B2: 2.90609  Sterimol/B3: 5.13065
  Sterimol/B4: 6.52247  Sterimol/L: 20.4854 
 
 Surface and Volume Properties
  Accessible surface: 681.075  Positive charged surface: 386.417  Negative charged surface: 294.659  Volume: 367.875
  Hydrophobic surface: 499.67  Hydrophilic surface: 181.405
 
 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.