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ASINEX-ZINC00412976

 MMsINC code: MMs00129873
Type: Neutral
Formula: C12H14N2OS2
SMILES:   S1CCN=C1SCC(=O)NCc1ccccc1
InChI:   InChI=1/C12H14N2OS2/c15-11(9-17-12-13-6-7-16-12)14-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=32.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.389 g/mol  logS: -4.20165  SlogP: 2.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522806  Sterimol/B1: 2.19609  Sterimol/B2: 3.61715  Sterimol/B3: 3.6187
  Sterimol/B4: 5.71968  Sterimol/L: 16.4575 
 
 Surface and Volume Properties
  Accessible surface: 513.669  Positive charged surface: 308.71  Negative charged surface: 204.959  Volume: 246.625
  Hydrophobic surface: 360.895  Hydrophilic surface: 152.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.