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NCID-ZINC01617043

 MMsINC code: MMs02266321
Type: Neutral
Formula: C13H10O6S
SMILES:   S(C(C(O)=O)C)C1=CC(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C13H10O6S/c1-5(13(18)19)20-9-4-8(16)10-6(14)2-3-7(15)11(10)12(9)17/h2-5,14-15H,1H3,(H,18,19)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=69.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.283 g/mol  logS: -3.30594  SlogP: 1.567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061197  Sterimol/B1: 2.39895  Sterimol/B2: 3.86597  Sterimol/B3: 4.81442
  Sterimol/B4: 5.61172  Sterimol/L: 14.1195 
 
 Surface and Volume Properties
  Accessible surface: 470.092  Positive charged surface: 256.172  Negative charged surface: 213.92  Volume: 241.125
  Hydrophobic surface: 184.325  Hydrophilic surface: 285.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02266322
NCID-ZINC01617043