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IFLAB-ZINC05241770

 MMsINC code: MMs02081402
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)CC)cc1
InChI:   InChI=1/C17H16N2O3S2/c1-2-24(21,22)12-8-6-11(7-9-12)16(20)19-17-14(10-18)13-4-3-5-15(13)23-17/h6-9H,2-5H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=94.7273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.7123  SlogP: 3.15432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233698  Sterimol/B1: 2.51221  Sterimol/B2: 4.21908  Sterimol/B3: 4.67781
  Sterimol/B4: 4.94696  Sterimol/L: 19.2708 
 
 Surface and Volume Properties
  Accessible surface: 596.319  Positive charged surface: 330.769  Negative charged surface: 265.55  Volume: 317
  Hydrophobic surface: 415.498  Hydrophilic surface: 180.821
 
 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.