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KEYORGANICS-ZINC03883180

 MMsINC code: MMs02113902
Type: Neutral
Formula: C12H9NO4S2
SMILES:   s1ccc(SCc2ccc([N+](=O)[O-])cc2)c1C(O)=O
InChI:   InChI=1/C12H9NO4S2/c14-12(15)11-10(5-6-18-11)19-7-8-1-3-9(4-2-8)13(16)17/h1-6H,7H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -4.74048  SlogP: 3.9132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750609  Sterimol/B1: 2.42019  Sterimol/B2: 4.07985  Sterimol/B3: 4.8158
  Sterimol/B4: 5.18843  Sterimol/L: 15.3196 
 
 Surface and Volume Properties
  Accessible surface: 485.079  Positive charged surface: 192.169  Negative charged surface: 292.91  Volume: 241.125
  Hydrophobic surface: 286.542  Hydrophilic surface: 198.537
 
 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


MMs02113903
KEYORGANICS-ZINC03883180