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ENAMINE-ZINC03381367

 MMsINC code: MMs01407173
Type: Neutral
Formula: C17H18N2O7S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NC(OCC)=O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H18N2O7S/c1-2-25-17(22)19-15(20)11-26-16(21)10-18-27(23,24)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,18H,2,10-11H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=36.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.404 g/mol  logS: -4.47282  SlogP: 0.934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333794  Sterimol/B1: 3.35215  Sterimol/B2: 4.51253  Sterimol/B3: 4.62001
  Sterimol/B4: 6.73375  Sterimol/L: 20.2433 
 
 Surface and Volume Properties
  Accessible surface: 666.585  Positive charged surface: 380.189  Negative charged surface: 275.573  Volume: 336.875
  Hydrophobic surface: 414.106  Hydrophilic surface: 252.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.