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PUBCHEM-ZINC03023843

 MMsINC code: MMs02981632
Type: Ionized
Formula: C15H8NO4S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(=O)[O-])\C(=O)NC1=S
InChI:   InChI=1/C15H9NO4S2/c17-13-12(22-15(21)16-13)7-10-4-5-11(20-10)8-2-1-3-9(6-8)14(18)19/h1-7H,(H,18,19)(H,16,17,21)/p-1/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -6.72054  SlogP: 1.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211752  Sterimol/B1: 2.90074  Sterimol/B2: 3.10479  Sterimol/B3: 5.15541
  Sterimol/B4: 5.96741  Sterimol/L: 14.8615 
 
 Surface and Volume Properties
  Accessible surface: 519.505  Positive charged surface: 197.605  Negative charged surface: 321.9  Volume: 274.5
  Hydrophobic surface: 249.177  Hydrophilic surface: 270.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02981631
PUBCHEM-ZINC03023843