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PUBCHEM-ZINC03023843

 MMsINC code: MMs02981631
Type: Neutral
Formula: C15H9NO4S2
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)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -6.46009  SlogP: 3.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278079  Sterimol/B1: 2.18171  Sterimol/B2: 2.60247  Sterimol/B3: 4.31023
  Sterimol/B4: 7.02698  Sterimol/L: 14.8268 
 
 Surface and Volume Properties
  Accessible surface: 532.857  Positive charged surface: 235.266  Negative charged surface: 297.591  Volume: 274.875
  Hydrophobic surface: 254.197  Hydrophilic surface: 278.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02981632
PUBCHEM-ZINC03023843