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ASINEX-ZINC00362947

 MMsINC code: MMs00124483
Type: Neutral
Formula: C15H14N2OS2
SMILES:   s1cccc1\C=C\C(=O)NC(=S)Nc1ccccc1C
InChI:   InChI=1/C15H14N2OS2/c1-11-5-2-3-7-13(11)16-15(19)17-14(18)9-8-12-6-4-10-20-12/h2-10H,1H3,(H2,16,17,18,19)/b9-8+

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Potential Energy
Epot(MMFF94)=101.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -5.29132  SlogP: 3.58292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017067  Sterimol/B1: 2.11538  Sterimol/B2: 2.6039  Sterimol/B3: 3.41815
  Sterimol/B4: 6.60274  Sterimol/L: 18.1469 
 
 Surface and Volume Properties
  Accessible surface: 539.717  Positive charged surface: 258.889  Negative charged surface: 280.828  Volume: 279.5
  Hydrophobic surface: 431.669  Hydrophilic surface: 108.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.