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PUBCHEM-ZINC04464152

 MMsINC code: MMs03122781
Type: Neutral
Formula: C18H16N4S
SMILES:   S=C1NN=C(N1\N=C\C(=C/c1ccccc1)\C)c1ccccc1
InChI:   InChI=1/C18H16N4S/c1-14(12-15-8-4-2-5-9-15)13-19-22-17(20-21-18(22)23)16-10-6-3-7-11-16/h2-13H,1H3,(H,21,23)/b14-12+,19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -5.59238  SlogP: 3.6276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181363  Sterimol/B1: 2.4418  Sterimol/B2: 3.21999  Sterimol/B3: 4.53723
  Sterimol/B4: 7.2466  Sterimol/L: 16.5677 
 
 Surface and Volume Properties
  Accessible surface: 560.539  Positive charged surface: 280.433  Negative charged surface: 280.107  Volume: 308.625
  Hydrophobic surface: 412.261  Hydrophilic surface: 148.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.