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ASINEX-ZINC00909728

 MMsINC code: MMs00216238
Type: Neutral
Formula: C18H19N3OS2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C18H19N3OS2/c1-10-6-7-13(11(2)9-10)20-17(22)15-12(3)19-18(23)21-16(15)14-5-4-8-24-14/h4-9,16H,1-3H3,(H,20,22)(H2,19,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.502 g/mol  logS: -5.76352  SlogP: 3.89194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125043  Sterimol/B1: 3.32403  Sterimol/B2: 4.69823  Sterimol/B3: 4.70462
  Sterimol/B4: 6.43779  Sterimol/L: 16.6202 
 
 Surface and Volume Properties
  Accessible surface: 577.224  Positive charged surface: 297.65  Negative charged surface: 279.574  Volume: 334.375
  Hydrophobic surface: 437.445  Hydrophilic surface: 139.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.