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IFLAB-ZINC05241353

 MMsINC code: MMs02081172
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(S(=O)(=O)CC)ccc1)C
InChI:   InChI=1/C19H20N2O3S2/c1-3-26(23,24)14-6-4-5-13(10-14)18(22)21-19-16(11-20)15-8-7-12(2)9-17(15)25-19/h4-6,10,12H,3,7-9H2,1-2H3,(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3651 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: 0.0199123  Sterimol/B1: 2.32438  Sterimol/B2: 2.47053  Sterimol/B3: 4.09191
  Sterimol/B4: 8.11061  Sterimol/L: 19.5014 
 
 Surface and Volume Properties
  Accessible surface: 631.301  Positive charged surface: 362.332  Negative charged surface: 268.969  Volume: 351
  Hydrophobic surface: 433.452  Hydrophilic surface: 197.849
 
 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.