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ASINEX-ZINC05018031

 MMsINC code: MMs00437044
Type: Neutral
Formula: C17H16N4OS2
SMILES:   s1c(-c2nc(sc2)NCC=C)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C17H16N4OS2/c1-3-9-18-16-20-13(10-23-16)14-11(2)19-17(24-14)21-15(22)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3,(H,18,20)(H,19,21,22)

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Potential Energy
Epot(MMFF94)=55.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -5.26767  SlogP: 4.42522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00609731  Sterimol/B1: 2.30191  Sterimol/B2: 2.51971  Sterimol/B3: 3.0402
  Sterimol/B4: 6.45978  Sterimol/L: 21.7236 
 
 Surface and Volume Properties
  Accessible surface: 623.71  Positive charged surface: 334.454  Negative charged surface: 289.256  Volume: 327.5
  Hydrophobic surface: 463.8  Hydrophilic surface: 159.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.