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CHEMSTAR-ZINC00046235

 MMsINC code: MMs01072421
Type: Neutral
Formula: C16H16N4O2S
SMILES:   S=C(Nc1ccc(cc1)C)N\N=C(/C)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N4O2S/c1-11-3-7-14(8-4-11)17-16(23)19-18-12(2)13-5-9-15(10-6-13)20(21)22/h3-10H,1-2H3,(H2,17,19,23)/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -6.04071  SlogP: 3.61382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183035  Sterimol/B1: 2.75026  Sterimol/B2: 3.14502  Sterimol/B3: 4.52881
  Sterimol/B4: 6.29989  Sterimol/L: 18.481 
 
 Surface and Volume Properties
  Accessible surface: 580.311  Positive charged surface: 270.028  Negative charged surface: 310.283  Volume: 302.25
  Hydrophobic surface: 400.047  Hydrophilic surface: 180.264
 
 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: no related molecules available.