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ASINEX-ZINC00816421

 MMsINC code: MMs00178938
Type: Neutral
Formula: C19H15NO6S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CCCC3=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H15NO6S/c21-15-2-1-3-17-18(15)14-10-12(6-9-16(14)26-17)20-27(24,25)13-7-4-11(5-8-13)19(22)23/h4-10,20H,1-3H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=55.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.396 g/mol  logS: -5.18684  SlogP: 3.45077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150303  Sterimol/B1: 3.23832  Sterimol/B2: 4.88252  Sterimol/B3: 5.43501
  Sterimol/B4: 6.12984  Sterimol/L: 14.4389 
 
 Surface and Volume Properties
  Accessible surface: 584.348  Positive charged surface: 320.676  Negative charged surface: 259.409  Volume: 324.875
  Hydrophobic surface: 359.255  Hydrophilic surface: 225.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00178939
ASINEX-ZINC00816421