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AURORAFEINCHEMIE-ZINC02407662

 MMsINC code: MMs00453151
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C18H21N3O5S/c1-26-17(22)16(11-13-5-3-2-4-6-13)21-18(23)20-12-14-7-9-15(10-8-14)27(19,24)25/h2-10,16H,11-12H2,1H3,(H2,19,24,25)(H2,20,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -3.83638  SlogP: 1.18387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516936  Sterimol/B1: 2.09585  Sterimol/B2: 3.68787  Sterimol/B3: 3.87637
  Sterimol/B4: 10.7983  Sterimol/L: 17.8992 
 
 Surface and Volume Properties
  Accessible surface: 671.723  Positive charged surface: 404.809  Negative charged surface: 266.914  Volume: 352.125
  Hydrophobic surface: 454.248  Hydrophilic surface: 217.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00453152
AURORAFEINCHEMIE-ZINC02407662