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IBS-ZINC02352843

 MMsINC code: MMs01840923
Type: Ionized
Formula: C18H11N2O6S-
SMILES:   S1\C(=C/c2ccccc2[N+](=O)[O-])\C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1
=O
InChI:   InChI=1/C18H12N2O6S/c21-16-15(9-12-5-1-2-7-14(12)20(25)26)27-18(24)19(16)10-11-4-3-6-13(8-11)17(22)23/h1-9H,10H2,(H,22,23)/p-1/b15-9-

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Potential Energy
Epot(MMFF94)=55.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.36 g/mol  logS: -5.77265  SlogP: 2.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774556  Sterimol/B1: 3.68609  Sterimol/B2: 3.69707  Sterimol/B3: 4.19551
  Sterimol/B4: 6.32884  Sterimol/L: 15.8512 
 
 Surface and Volume Properties
  Accessible surface: 582.545  Positive charged surface: 237.835  Negative charged surface: 344.71  Volume: 321.375
  Hydrophobic surface: 313.645  Hydrophilic surface: 268.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01840922
IBS-ZINC02352843