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PUBCHEM-ZINC06862860

 MMsINC code: MMs03881082
Type: Neutral
Formula: C16H10N4O4S2
SMILES:   S(CCSc1ccc(cc1[N+](=O)[O-])C#N)c1ccc(cc1[N+](=O)[O-])C#N
InChI:   InChI=1/C16H10N4O4S2/c17-9-11-1-3-15(13(7-11)19(21)22)25-5-6-26-16-4-2-12(10-18)8-14(16)20(23)24/h1-4,7-8H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.412 g/mol  logS: -7.50434  SlogP: 4.13077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00394771  Sterimol/B1: 2.37556  Sterimol/B2: 2.3761  Sterimol/B3: 3.55007
  Sterimol/B4: 6.74738  Sterimol/L: 20.3937 
 
 Surface and Volume Properties
  Accessible surface: 599.49  Positive charged surface: 235.832  Negative charged surface: 363.658  Volume: 314.75
  Hydrophobic surface: 255.132  Hydrophilic surface: 344.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.