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IFLAB-ZINC05241827

 MMsINC code: MMs02081433
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)CC)cc1
InChI:   InChI=1/C19H19N3O4S2/c1-3-28(25,26)14-6-4-13(5-7-14)18(24)21-19-16(10-20)15-8-9-22(12(2)23)11-17(15)27-19/h4-7H,3,8-9,11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=86.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -4.523  SlogP: 2.83665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212513  Sterimol/B1: 2.64493  Sterimol/B2: 4.26239  Sterimol/B3: 4.42864
  Sterimol/B4: 5.39078  Sterimol/L: 20.7927 
 
 Surface and Volume Properties
  Accessible surface: 653.502  Positive charged surface: 362.102  Negative charged surface: 291.4  Volume: 364.125
  Hydrophobic surface: 432.889  Hydrophilic surface: 220.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.