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ENAMINE-ZINC06760689

 MMsINC code: MMs01695402
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C19H19N3O3S2/c20-27(24,25)17-8-6-14(7-9-17)10-11-21-18(23)12-16-13-26-19(22-16)15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H,21,23)(H2,20,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.35667  SlogP: 2.35884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036057  Sterimol/B1: 2.44981  Sterimol/B2: 3.49774  Sterimol/B3: 4.12712
  Sterimol/B4: 8.61637  Sterimol/L: 20.597 
 
 Surface and Volume Properties
  Accessible surface: 682.474  Positive charged surface: 368.818  Negative charged surface: 313.657  Volume: 359
  Hydrophobic surface: 495.241  Hydrophilic surface: 187.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01695403
ENAMINE-ZINC06760689