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ASINEX-ZINC00196847

 MMsINC code: MMs00090322
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C17H17N3OS2/c1-10-5-7-12(8-6-10)19-16(21)14-11(2)18-17(22)20-15(14)13-4-3-9-23-13/h3-9,15H,1-2H3,(H,19,21)(H2,18,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -5.60305  SlogP: 3.58352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941878  Sterimol/B1: 3.31198  Sterimol/B2: 3.69745  Sterimol/B3: 5.04743
  Sterimol/B4: 6.08322  Sterimol/L: 16.6165 
 
 Surface and Volume Properties
  Accessible surface: 564.377  Positive charged surface: 281.356  Negative charged surface: 283.021  Volume: 317.125
  Hydrophobic surface: 421.343  Hydrophilic surface: 143.034
 
 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.