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IFLAB-ZINC04570287

 MMsINC code: MMs02060544
Type: Neutral
Formula: C16H17N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C16H17N3O3S2/c1-10-11(2)23-16(14(10)9-17)18-15(20)12-5-7-13(8-6-12)24(21,22)19(3)4/h5-8H,1-4H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=68.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -4.05823  SlogP: 2.73922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319959  Sterimol/B1: 3.3083  Sterimol/B2: 3.8283  Sterimol/B3: 4.06957
  Sterimol/B4: 5.5479  Sterimol/L: 17.7361 
 
 Surface and Volume Properties
  Accessible surface: 597.918  Positive charged surface: 340.411  Negative charged surface: 257.508  Volume: 322.75
  Hydrophobic surface: 441.064  Hydrophilic surface: 156.854
 
 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.