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IBS-ZINC01132039

 MMsINC code: MMs01761566
Type: Neutral
Formula: C19H18N4OS
SMILES:   Sc1nnc(n1\N=C\c1cccc(CC=C)c1O)-c1ccccc1C
InChI:   InChI=1/C19H18N4OS/c1-3-7-14-9-6-10-15(17(14)24)12-20-23-18(21-22-19(23)25)16-11-5-4-8-13(16)2/h3-6,8-12,24H,1,7H2,2H3,(H,22,25)/b20-12+

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Potential Energy
Epot(MMFF94)=133.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -7.46004  SlogP: 3.85849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130985  Sterimol/B1: 3.57369  Sterimol/B2: 5.04714  Sterimol/B3: 5.17744
  Sterimol/B4: 7.23831  Sterimol/L: 15.3773 
 
 Surface and Volume Properties
  Accessible surface: 603.78  Positive charged surface: 323.541  Negative charged surface: 280.239  Volume: 337.75
  Hydrophobic surface: 441.443  Hydrophilic surface: 162.337
 
 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.