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CHEMBLOCK-ZINC04614419

 MMsINC code: MMs00561708
Type: Ionized
Formula: C17H16N3O3S2-
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(S(=O)([O-])=[NH])ccc1)C
InChI:   InChI=1/C17H17N3O3S2/c1-10-5-6-13-14(9-18)17(24-15(13)7-10)20-16(21)11-3-2-4-12(8-11)25(19,22)23/h2-4,8,10H,5-7H2,1H3,(H3,19,20,21,22,23)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=54.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -5.52584  SlogP: 2.96842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431194  Sterimol/B1: 2.96563  Sterimol/B2: 3.33499  Sterimol/B3: 4.60287
  Sterimol/B4: 6.72351  Sterimol/L: 18.7377 
 
 Surface and Volume Properties
  Accessible surface: 600.773  Positive charged surface: 311.304  Negative charged surface: 289.47  Volume: 324.375
  Hydrophobic surface: 372.83  Hydrophilic surface: 227.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs00561707
CHEMBLOCK-ZINC04614419