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PUBCHEM-ZINC06174170

 MMsINC code: MMs03580324
Type: Neutral
Formula: C19H18N4S
SMILES:   S=C1NN=C(N1\N=C\C(=C\c1ccccc1)\C)c1cc(ccc1)C
InChI:   InChI=1/C19H18N4S/c1-14-7-6-10-17(12-14)18-21-22-19(24)23(18)20-13-15(2)11-16-8-4-3-5-9-16/h3-13H,1-2H3,(H,22,24)/b15-11-,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.447 g/mol  logS: -6.0663  SlogP: 3.93602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168245  Sterimol/B1: 2.86352  Sterimol/B2: 4.51112  Sterimol/B3: 5.75442
  Sterimol/B4: 6.80816  Sterimol/L: 16.1958 
 
 Surface and Volume Properties
  Accessible surface: 597.794  Positive charged surface: 314.426  Negative charged surface: 283.368  Volume: 329.75
  Hydrophobic surface: 460.754  Hydrophilic surface: 137.04
 
 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.