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CHEMDIV-ZINC03032859

 MMsINC code: MMs00905811
Type: Neutral
Formula: C18H24N2O4S2
SMILES:   s1c2c(cc(S(=O)(=O)N3CC(CC(C3)C)C)cc2)c(N)c1C(OCC)=O
InChI:   InChI=1/C18H24N2O4S2/c1-4-24-18(21)17-16(19)14-8-13(5-6-15(14)25-17)26(22,23)20-9-11(2)7-12(3)10-20/h5-6,8,11-12H,4,7,9-10,19H2,1-3H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=48.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.532 g/mol  logS: -4.5393  SlogP: 3.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525604  Sterimol/B1: 2.91174  Sterimol/B2: 4.30567  Sterimol/B3: 4.96229
  Sterimol/B4: 5.18781  Sterimol/L: 19.5498 
 
 Surface and Volume Properties
  Accessible surface: 641.912  Positive charged surface: 402.33  Negative charged surface: 233.333  Volume: 357.25
  Hydrophobic surface: 453.979  Hydrophilic surface: 187.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.