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PUBCHEM-ZINC06094674

 MMsINC code: MMs03540771
Type: Neutral
Formula: C17H12O4S
SMILES:   S(OCc1cc2c3c4c(cc2)cccc4ccc3c1)(O)(=O)=O
InChI:   InChI=1/C17H12O4S/c18-22(19,20)21-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9H,10H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=53.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.345 g/mol  logS: -6.71869  SlogP: 3.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215347  Sterimol/B1: 2.85392  Sterimol/B2: 3.60481  Sterimol/B3: 4.81146
  Sterimol/B4: 5.06989  Sterimol/L: 15.8245 
 
 Surface and Volume Properties
  Accessible surface: 508.746  Positive charged surface: 219.636  Negative charged surface: 255.896  Volume: 266.125
  Hydrophobic surface: 362.849  Hydrophilic surface: 145.897
 
 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


MMs03540772
PUBCHEM-ZINC06094674