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IFLAB-ZINC05144829

 MMsINC code: MMs02071110
Type: Neutral
Formula: C18H21N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C18H21N3O3S2/c1-5-21(6-2)26(23,24)15-9-7-14(8-10-15)17(22)20-18-16(11-19)12(3)13(4)25-18/h7-10H,5-6H2,1-4H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=68.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -4.71265  SlogP: 3.51942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038086  Sterimol/B1: 2.35962  Sterimol/B2: 3.30456  Sterimol/B3: 5.40817
  Sterimol/B4: 6.27612  Sterimol/L: 18.7164 
 
 Surface and Volume Properties
  Accessible surface: 634.018  Positive charged surface: 344.088  Negative charged surface: 289.93  Volume: 357.5
  Hydrophobic surface: 440.875  Hydrophilic surface: 193.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.