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IFLAB-ZINC05241782

 MMsINC code: MMs02081408
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccc(S(=O)(=O)CC)cc1)C
InChI:   InChI=1/C19H20N2O3S2/c1-3-26(23,24)14-7-5-13(6-8-14)18(22)21-19-16(11-20)15-9-4-12(2)10-17(15)25-19/h5-8,12H,3-4,9-10H2,1-2H3,(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -5.74274  SlogP: 3.79042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198722  Sterimol/B1: 2.51328  Sterimol/B2: 4.22178  Sterimol/B3: 4.46535
  Sterimol/B4: 5.30933  Sterimol/L: 20.6684 
 
 Surface and Volume Properties
  Accessible surface: 628.999  Positive charged surface: 362.224  Negative charged surface: 266.775  Volume: 349.5
  Hydrophobic surface: 431.236  Hydrophilic surface: 197.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.