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IBS-ZINC00124751

 MMsINC code: MMs01730385
Type: Neutral
Formula: C15H12N2O4S2
SMILES:   S(=O)(=O)(CC(SC#N)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H12N2O4S2/c16-11-22-14(12-6-2-1-3-7-12)10-23(20,21)15-9-5-4-8-13(15)17(18)19/h1-9,14H,10H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -5.50891  SlogP: 3.41958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14084  Sterimol/B1: 2.75693  Sterimol/B2: 3.43778  Sterimol/B3: 4.84841
  Sterimol/B4: 6.92015  Sterimol/L: 14.3164 
 
 Surface and Volume Properties
  Accessible surface: 536  Positive charged surface: 225.682  Negative charged surface: 310.318  Volume: 291.875
  Hydrophobic surface: 341.977  Hydrophilic surface: 194.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.