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ASINEX-ZINC04833254

 MMsINC code: MMs00376096
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2c(c3c1N=C(SCC)N(Cc1ccccc1)C3=O)CCN(C2)CC
InChI:   InChI=1/C20H23N3OS2/c1-3-22-11-10-15-16(13-22)26-18-17(15)19(24)23(20(21-18)25-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=48.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -5.72887  SlogP: 5.05547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783889  Sterimol/B1: 2.27199  Sterimol/B2: 5.46251  Sterimol/B3: 6.05853
  Sterimol/B4: 6.60174  Sterimol/L: 16.286 
 
 Surface and Volume Properties
  Accessible surface: 636.827  Positive charged surface: 424.986  Negative charged surface: 211.842  Volume: 364.125
  Hydrophobic surface: 535.611  Hydrophilic surface: 101.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00376097
ASINEX-ZINC04833254