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NANOSIN-ZINC02030404

 MMsINC code: MMs02202033
Type: Ionized
Formula: C22H18N2O8S2-2
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)/p-2

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Potential Energy
Epot(MMFF94)=45.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.524 g/mol  logS: -5.4892  SlogP: 0.63204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235755  Sterimol/B1: 2.60067  Sterimol/B2: 3.17404  Sterimol/B3: 6.40388
  Sterimol/B4: 7.7494  Sterimol/L: 16.3734 
 
 Surface and Volume Properties
  Accessible surface: 681.876  Positive charged surface: 286.767  Negative charged surface: 395.109  Volume: 416.5
  Hydrophobic surface: 350.06  Hydrophilic surface: 331.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  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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Parent related molecule:


MMs02202032
NANOSIN-ZINC02030404