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PUBCHEM-ZINC02986468

 MMsINC code: MMs02974996
Type: Neutral
Formula: C20H19N3O8S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1)c1ccccc1[N+](=
O)[O-]
InChI:   InChI=1/C20H19N3O8S2/c1-30-15-9-12-19(31-2)17(13-15)22-32(26,27)16-10-7-14(8-11-16)21-33(28,29)20-6-4-3-5-18(20)23(24)25/h3-13,21-22H,1-2H3

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Potential Energy
Epot(MMFF94)=113.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.517 g/mol  logS: -5.59955  SlogP: 3.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250142  Sterimol/B1: 2.21244  Sterimol/B2: 4.37169  Sterimol/B3: 6.10586
  Sterimol/B4: 9.98296  Sterimol/L: 14.1732 
 
 Surface and Volume Properties
  Accessible surface: 675.839  Positive charged surface: 365.245  Negative charged surface: 310.594  Volume: 395.625
  Hydrophobic surface: 450.739  Hydrophilic surface: 225.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.