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ASINEX-ZINC00908907

 MMsINC code: MMs00216100
Type: Neutral
Formula: C16H15NO7S
SMILES:   S(=O)(=O)(NCc1cc2OCOc2cc1)c1cc(C(O)=O)c(OC)cc1
InChI:   InChI=1/C16H15NO7S/c1-22-13-5-3-11(7-12(13)16(18)19)25(20,21)17-8-10-2-4-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=53.2813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.362 g/mol  logS: -2.96564  SlogP: 1.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973615  Sterimol/B1: 2.26754  Sterimol/B2: 2.57503  Sterimol/B3: 6.3065
  Sterimol/B4: 6.85929  Sterimol/L: 17.8909 
 
 Surface and Volume Properties
  Accessible surface: 584.287  Positive charged surface: 361.094  Negative charged surface: 223.193  Volume: 303.25
  Hydrophobic surface: 350.978  Hydrophilic surface: 233.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00216101
ASINEX-ZINC00908907