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PUBCHEM-ZINC00136562

 MMsINC code: MMs02635095
Type: Ionized
Formula: C15H9N2O4S-
SMILES:   S=C1NC(=O)/C(/N1)=C\c1oc(cc1)-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H10N2O4S/c18-13-11(16-15(22)17-13)7-8-5-6-12(21-8)9-3-1-2-4-10(9)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,22)/p-1/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -6.09131  SlogP: 0.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138597  Sterimol/B1: 2.59107  Sterimol/B2: 2.75456  Sterimol/B3: 6.12173
  Sterimol/B4: 6.54464  Sterimol/L: 15.1502 
 
 Surface and Volume Properties
  Accessible surface: 518.92  Positive charged surface: 242.443  Negative charged surface: 276.477  Volume: 267.25
  Hydrophobic surface: 261.372  Hydrophilic surface: 257.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02635094
PUBCHEM-ZINC00136562