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ENAMINE-ZINC06561365

 MMsINC code: MMs01674821
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H21N3O4S/c1-13(23)21-16-8-10-18(11-9-16)27(25,26)20-12-14-2-4-15(5-3-14)19(24)22-17-6-7-17/h2-5,8-11,17,20H,6-7,12H2,1H3,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -3.89872  SlogP: 2.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325005  Sterimol/B1: 2.5391  Sterimol/B2: 3.64731  Sterimol/B3: 4.02853
  Sterimol/B4: 6.87618  Sterimol/L: 22.1708 
 
 Surface and Volume Properties
  Accessible surface: 672.131  Positive charged surface: 379.256  Negative charged surface: 292.875  Volume: 353.375
  Hydrophobic surface: 449.836  Hydrophilic surface: 222.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.