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AURORAFEINCHEMIE-ZINC00344033

 MMsINC code: MMs00446596
Type: Neutral
Formula: C16H12N2S
SMILES:   S(c1ccccc1)c1nnc(cc1)-c1ccccc1
InChI:   InChI=1/C16H12N2S/c1-3-7-13(8-4-1)15-11-12-16(18-17-15)19-14-9-5-2-6-10-14/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.352 g/mol  logS: -5.67126  SlogP: 4.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051381  Sterimol/B1: 3.34275  Sterimol/B2: 3.67072  Sterimol/B3: 3.69209
  Sterimol/B4: 6.34163  Sterimol/L: 15.0616 
 
 Surface and Volume Properties
  Accessible surface: 501.996  Positive charged surface: 238.964  Negative charged surface: 257.496  Volume: 258.5
  Hydrophobic surface: 435.587  Hydrophilic surface: 66.409
 
 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.