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NCID-ZINC05722333

 MMsINC code: MMs02489241
Type: Neutral
Formula: C14H10N2O7S
SMILES:   S(=O)(Cc1ccc(cc1[N+](=O)[O-])C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H10N2O7S/c17-14(18)9-1-2-10(13(7-9)16(21)22)8-24(23)12-5-3-11(4-6-12)15(19)20/h1-7H,8H2,(H,17,18)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=101.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.307 g/mol  logS: -4.99281  SlogP: 2.7754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180714  Sterimol/B1: 2.46171  Sterimol/B2: 2.71375  Sterimol/B3: 3.26033
  Sterimol/B4: 6.51406  Sterimol/L: 17.6912 
 
 Surface and Volume Properties
  Accessible surface: 532.32  Positive charged surface: 223.933  Negative charged surface: 308.386  Volume: 275.5
  Hydrophobic surface: 252.762  Hydrophilic surface: 279.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02489242
NCID-ZINC05722333