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NCID-ZINC01654480

 MMsINC code: MMs02293180
Type: Neutral
Formula: C14H8N2O8S
SMILES:   S(c1cc(C(O)=O)c([N+](=O)[O-])cc1)c1cc(C(O)=O)c([N+](=O)[O-])
cc1
InChI:   InChI=1/C14H8N2O8S/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=99.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.29 g/mol  logS: -5.7494  SlogP: 3.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150734  Sterimol/B1: 2.70876  Sterimol/B2: 4.15027  Sterimol/B3: 4.55301
  Sterimol/B4: 7.15006  Sterimol/L: 14.7006 
 
 Surface and Volume Properties
  Accessible surface: 532.617  Positive charged surface: 207.008  Negative charged surface: 325.609  Volume: 277.125
  Hydrophobic surface: 188.684  Hydrophilic surface: 343.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02293181
NCID-ZINC01654480