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CHEMBLOCK-ZINC03079952

 MMsINC code: MMs00535275
Type: Neutral
Formula: C16H10N2O4S
SMILES:   S(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H10N2O4S/c19-17(20)13-6-8-16(15(10-13)18(21)22)23-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.332 g/mol  logS: -7.68848  SlogP: 4.8074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114699  Sterimol/B1: 4.04279  Sterimol/B2: 4.33408  Sterimol/B3: 4.49081
  Sterimol/B4: 5.9662  Sterimol/L: 15.2023 
 
 Surface and Volume Properties
  Accessible surface: 523.995  Positive charged surface: 194.903  Negative charged surface: 319.935  Volume: 274.375
  Hydrophobic surface: 346.179  Hydrophilic surface: 177.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.