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ENAMINE-ZINC03503909

 MMsINC code: MMs01478406
Type: Neutral
Formula: C16H14N2OS2
SMILES:   s1c2c(nc1SC(C(=O)Nc1ccccc1)C)cccc2
InChI:   InChI=1/C16H14N2OS2/c1-11(15(19)17-12-7-3-2-4-8-12)20-16-18-13-9-5-6-10-14(13)21-16/h2-11H,1H3,(H,17,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -6.01677  SlogP: 4.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167145  Sterimol/B1: 2.44438  Sterimol/B2: 2.85919  Sterimol/B3: 3.77096
  Sterimol/B4: 4.91152  Sterimol/L: 18.7133 
 
 Surface and Volume Properties
  Accessible surface: 542.154  Positive charged surface: 275.906  Negative charged surface: 266.248  Volume: 289.125
  Hydrophobic surface: 422.093  Hydrophilic surface: 120.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.