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ENAMINE-ZINC03431828

 MMsINC code: MMs01438167
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OC(C(=O)N)C)=O
InChI:   InChI=1/C18H18N2O5S/c1-12(17(19)21)25-18(22)14-6-4-7-15(11-14)26(23,24)20-10-9-13-5-2-3-8-16(13)20/h2-8,11-12H,9-10H2,1H3,(H2,19,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=77.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -4.29367  SlogP: 1.46857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732124  Sterimol/B1: 2.5859  Sterimol/B2: 3.18302  Sterimol/B3: 6.13189
  Sterimol/B4: 6.47088  Sterimol/L: 17.998 
 
 Surface and Volume Properties
  Accessible surface: 610.171  Positive charged surface: 342.037  Negative charged surface: 268.134  Volume: 325.875
  Hydrophobic surface: 401.331  Hydrophilic surface: 208.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.