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PUBCHEM-ZINC05155549

 MMsINC code: MMs03213467
Type: Ionized
Formula: C17H11N2O5S-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2C(=O)[O-])\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C17H12N2O5S/c1-9(20)18-17-19-15(21)14(25-17)8-10-6-7-13(24-10)11-4-2-3-5-12(11)16(22)23/h2-8H,1H3,(H,22,23)(H,18,19,20,21)/p-1/b14-8-

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Potential Energy
Epot(MMFF94)=29.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.35 g/mol  logS: -5.9567  SlogP: 1.4165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513598  Sterimol/B1: 2.88382  Sterimol/B2: 3.24188  Sterimol/B3: 4.6526
  Sterimol/B4: 8.07851  Sterimol/L: 15.5454 
 
 Surface and Volume Properties
  Accessible surface: 569.845  Positive charged surface: 273.451  Negative charged surface: 296.394  Volume: 304.5
  Hydrophobic surface: 349.29  Hydrophilic surface: 220.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03213466
PUBCHEM-ZINC05155549