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PUBCHEM-ZINC04641441

 MMsINC code: MMs03144582
Type: Ionized
Formula: C15H9N2O4S-
SMILES:   S=C1NC(=O)/C(/N1)=C\c1oc(cc1)-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C15H10N2O4S/c18-13-11(16-15(22)17-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)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)=36.1706 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: 0.0682051  Sterimol/B1: 2.92246  Sterimol/B2: 4.14713  Sterimol/B3: 4.23443
  Sterimol/B4: 5.87688  Sterimol/L: 16.0066 
 
 Surface and Volume Properties
  Accessible surface: 527.057  Positive charged surface: 235.807  Negative charged surface: 291.25  Volume: 267
  Hydrophobic surface: 254.253  Hydrophilic surface: 272.804
 
 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:


MMs03144581
PUBCHEM-ZINC04641441