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CHEMBRIDGE-ZINC00457378

 MMsINC code: MMs00621518
Type: Neutral
Formula: C18H16N4OS
SMILES:   Sc1nnc(n1\N=C/c1cccc(CC=C)c1O)-c1ccccc1
InChI:   InChI=1/C18H16N4OS/c1-2-7-13-10-6-11-15(16(13)23)12-19-22-17(20-21-18(22)24)14-8-4-3-5-9-14/h2-6,8-12,23H,1,7H2,(H,21,24)/b19-12-

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Potential Energy
Epot(MMFF94)=162.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -6.98612  SlogP: 3.55007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125431  Sterimol/B1: 2.56262  Sterimol/B2: 2.9935  Sterimol/B3: 5.21859
  Sterimol/B4: 7.70684  Sterimol/L: 15.6184 
 
 Surface and Volume Properties
  Accessible surface: 552.838  Positive charged surface: 282.482  Negative charged surface: 270.356  Volume: 316.375
  Hydrophobic surface: 353.081  Hydrophilic surface: 199.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.