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ENAMINE-ZINC03503862

 MMsINC code: MMs01478366
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SC(C(=O)Nc1ccc(cc1)C)C)cccc2
InChI:   InChI=1/C17H16N2OS2/c1-11-7-9-13(10-8-11)18-16(20)12(2)21-17-19-14-5-3-4-6-15(14)22-17/h3-10,12H,1-2H3,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.49069  SlogP: 4.72402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296374  Sterimol/B1: 2.71484  Sterimol/B2: 3.3189  Sterimol/B3: 3.84914
  Sterimol/B4: 4.06431  Sterimol/L: 19.6043 
 
 Surface and Volume Properties
  Accessible surface: 580.307  Positive charged surface: 306.696  Negative charged surface: 273.611  Volume: 304.125
  Hydrophobic surface: 458.508  Hydrophilic surface: 121.799
 
 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.