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PUBCHEM-ZINC04464191

 MMsINC code: MMs03122784
Type: Neutral
Formula: C19H18N4S
SMILES:   S=C1NN=C(N1\N=C\C(=C\c1ccccc1)\C)c1ccccc1C
InChI:   InChI=1/C19H18N4S/c1-14(12-16-9-4-3-5-10-16)13-20-23-18(21-22-19(23)24)17-11-7-6-8-15(17)2/h3-13H,1-2H3,(H,22,24)/b14-12-,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.446 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: 0.16207  Sterimol/B1: 3.48094  Sterimol/B2: 3.58005  Sterimol/B3: 5.67467
  Sterimol/B4: 6.7942  Sterimol/L: 15.1217 
 
 Surface and Volume Properties
  Accessible surface: 582.567  Positive charged surface: 306.329  Negative charged surface: 276.238  Volume: 328
  Hydrophobic surface: 454.915  Hydrophilic surface: 127.652
 
 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.