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ASINEX-ZINC00779730

 MMsINC code: MMs00159509
Type: Neutral
Formula: C18H16N4O2S
SMILES:   S(c1c(n[nH]c1C)C)c1ccccc1\N=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H16N4O2S/c1-12-18(13(2)21-20-12)25-17-10-6-4-8-15(17)19-11-14-7-3-5-9-16(14)22(23)24/h3-11H,1-2H3,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -6.00793  SlogP: 4.83654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13864  Sterimol/B1: 2.1026  Sterimol/B2: 3.15407  Sterimol/B3: 7.16571
  Sterimol/B4: 7.50203  Sterimol/L: 15.7489 
 
 Surface and Volume Properties
  Accessible surface: 597.04  Positive charged surface: 312.578  Negative charged surface: 284.461  Volume: 324.25
  Hydrophobic surface: 451.349  Hydrophilic surface: 145.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.