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ENAMINE-ZINC01480043

 MMsINC code: MMs01241973
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C20H24N2O4S/c1-14-6-4-5-7-19(14)20(23)21-17-8-10-18(11-9-17)27(24,25)22-12-15(2)26-16(3)13-22/h4-11,15-16H,12-13H2,1-3H3,(H,21,23)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.68825  SlogP: 3.04522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388604  Sterimol/B1: 2.30222  Sterimol/B2: 3.97337  Sterimol/B3: 4.16166
  Sterimol/B4: 6.50488  Sterimol/L: 19.2058 
 
 Surface and Volume Properties
  Accessible surface: 639.854  Positive charged surface: 391.603  Negative charged surface: 248.251  Volume: 363
  Hydrophobic surface: 512.404  Hydrophilic surface: 127.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.