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NANOSIN-ZINC02030404

 MMsINC code: MMs02202032
Type: Neutral
Formula: C22H20N2O8S2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(S(=O)(=O)Nc2cc(ccc2)C(O)=O)
c(cc1C)C
InChI:   InChI=1/C22H20N2O8S2/c1-13-9-14(2)20(34(31,32)24-18-8-4-6-16(11-18)22(27)28)12-19(13)33(29,30)23-17-7-3-5-15(10-17)21(25)26/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=77.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.54 g/mol  logS: -4.9683  SlogP: 3.30144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190459  Sterimol/B1: 2.4306  Sterimol/B2: 3.58874  Sterimol/B3: 7.10208
  Sterimol/B4: 7.49775  Sterimol/L: 18.0425 
 
 Surface and Volume Properties
  Accessible surface: 700.414  Positive charged surface: 352.09  Negative charged surface: 348.323  Volume: 416.625
  Hydrophobic surface: 365.437  Hydrophilic surface: 334.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02202033
NANOSIN-ZINC02030404