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ENAMINE-ZINC03191855

 MMsINC code: MMs01301486
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S(c1c(nn(c1N)-c1ccccc1)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H14N4O2S/c1-11-15(23-14-9-5-8-13(10-14)20(21)22)16(17)19(18-11)12-6-3-2-4-7-12/h2-10H,17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -5.51981  SlogP: 3.82232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12279  Sterimol/B1: 2.20557  Sterimol/B2: 3.97383  Sterimol/B3: 4.20189
  Sterimol/B4: 6.91033  Sterimol/L: 16.7059 
 
 Surface and Volume Properties
  Accessible surface: 547.958  Positive charged surface: 251.512  Negative charged surface: 296.446  Volume: 293.25
  Hydrophobic surface: 413.535  Hydrophilic surface: 134.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.