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PUBCHEM-ZINC04456249

 MMsINC code: MMs03121827
Type: Neutral
Formula: C19H18N4S
SMILES:   S=C1NN=C(N1\N=C\C(=C\c1ccccc1)\C)c1ccc(cc1)C
InChI:   InChI=1/C19H18N4S/c1-14-8-10-17(11-9-14)18-21-22-19(24)23(18)20-13-15(2)12-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,24)/b15-12-,20-13+

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Potential Energy
Epot(MMFF94)=135.329 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: 0.182257  Sterimol/B1: 3.03857  Sterimol/B2: 3.35376  Sterimol/B3: 5.99664
  Sterimol/B4: 7.78829  Sterimol/L: 15.7411 
 
 Surface and Volume Properties
  Accessible surface: 602.749  Positive charged surface: 315.328  Negative charged surface: 287.421  Volume: 328.125
  Hydrophobic surface: 463.514  Hydrophilic surface: 139.235
 
 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.