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IBS-ZINC04029925

 MMsINC code: MMs01876102
Type: Neutral
Formula: C13H12O6S
SMILES:   S(C(C)c1oc(cc1)C(O)=O)Cc1oc(cc1)C(O)=O
InChI:   InChI=1/C13H12O6S/c1-7(9-4-5-11(19-9)13(16)17)20-6-8-2-3-10(18-8)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.299 g/mol  logS: -4.19321  SlogP: 3.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967347  Sterimol/B1: 1.969  Sterimol/B2: 2.67146  Sterimol/B3: 5.70562
  Sterimol/B4: 6.46547  Sterimol/L: 16.0319 
 
 Surface and Volume Properties
  Accessible surface: 535.086  Positive charged surface: 287.093  Negative charged surface: 247.993  Volume: 253.625
  Hydrophobic surface: 261.242  Hydrophilic surface: 273.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01876103
IBS-ZINC04029925