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NCID-ZINC01701380

 MMsINC code: MMs02330953
Type: Neutral
Formula: C11H7NO4S2
SMILES:   s1cc(Sc2cc([N+](=O)[O-])ccc2C(O)=O)cc1
InChI:   InChI=1/C11H7NO4S2/c13-11(14)9-2-1-7(12(15)16)5-10(9)18-8-3-4-17-6-8/h1-6H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -4.64352  SlogP: 3.5057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877618  Sterimol/B1: 3.35467  Sterimol/B2: 3.8556  Sterimol/B3: 4.22958
  Sterimol/B4: 6.47565  Sterimol/L: 12.0748 
 
 Surface and Volume Properties
  Accessible surface: 440.112  Positive charged surface: 170.574  Negative charged surface: 269.538  Volume: 222.375
  Hydrophobic surface: 276.41  Hydrophilic surface: 163.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02330954
NCID-ZINC01701380