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PUBCHEM-ZINC05670095

 MMsINC code: MMs03341580
Type: Neutral
Formula: C13H13N3O6S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C13H13N3O6S/c1-20-8-4-7(5-9(21-2)11(8)22-3)12(17)15-13-14-6-10(23-13)16(18)19/h4-6H,1-3H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=97.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.328 g/mol  logS: -4.07887  SlogP: 2.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018046  Sterimol/B1: 2.20039  Sterimol/B2: 2.4315  Sterimol/B3: 3.11467
  Sterimol/B4: 9.48563  Sterimol/L: 17.4638 
 
 Surface and Volume Properties
  Accessible surface: 560.538  Positive charged surface: 367.913  Negative charged surface: 192.625  Volume: 279.5
  Hydrophobic surface: 393.984  Hydrophilic surface: 166.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.