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IFLAB-ZINC02642303

 MMsINC code: MMs01992857
Type: Neutral
Formula: C16H15N3O4S2
SMILES:   s1ccc(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C16H15N3O4S2/c17-11-13-5-10-24-16(13)18-15(20)12-1-3-14(4-2-12)25(21,22)19-6-8-23-9-7-19/h1-5,10H,6-9H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.445 g/mol  logS: -3.87585  SlogP: 1.89298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433869  Sterimol/B1: 2.46768  Sterimol/B2: 3.6263  Sterimol/B3: 3.82976
  Sterimol/B4: 7.22035  Sterimol/L: 17.5445 
 
 Surface and Volume Properties
  Accessible surface: 588.176  Positive charged surface: 324.63  Negative charged surface: 263.546  Volume: 320.5
  Hydrophobic surface: 417.82  Hydrophilic surface: 170.356
 
 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.