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ENAMINE-ZINC03526775

 MMsINC code: MMs01491950
Type: Ionized
Formula: C16H15N2O5S-
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C(=O)[O-])c1ccc(OCC)cc1
InChI:   InChI=1/C16H16N2O5S/c1-2-23-14-7-9-15(10-8-14)24(21,22)18-17-11-12-3-5-13(6-4-12)16(19)20/h3-11,18H,2H2,1H3,(H,19,20)/p-1/b17-11+

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Potential Energy
Epot(MMFF94)=70.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -4.12008  SlogP: 0.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473101  Sterimol/B1: 2.54022  Sterimol/B2: 3.59363  Sterimol/B3: 3.71524
  Sterimol/B4: 8.5538  Sterimol/L: 18.3299 
 
 Surface and Volume Properties
  Accessible surface: 606.605  Positive charged surface: 310.168  Negative charged surface: 296.437  Volume: 303.75
  Hydrophobic surface: 385.001  Hydrophilic surface: 221.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs01491949
ENAMINE-ZINC03526775