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PUBCHEM-ZINC05934411

 MMsINC code: MMs03452189
Type: Ionized
Formula: C18H16O4S2-2
SMILES:   S(SC(CC(=O)[O-])c1ccccc1)C(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C18H18O4S2/c19-17(20)11-15(13-7-3-1-4-8-13)23-24-16(12-18(21)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/p-2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -5.49844  SlogP: 2.3214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109806  Sterimol/B1: 2.97598  Sterimol/B2: 3.94549  Sterimol/B3: 4.86501
  Sterimol/B4: 6.91094  Sterimol/L: 15.7205 
 
 Surface and Volume Properties
  Accessible surface: 587.764  Positive charged surface: 255.629  Negative charged surface: 332.134  Volume: 328.625
  Hydrophobic surface: 369.207  Hydrophilic surface: 218.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03452188
PUBCHEM-ZINC05934411