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ENAMINE-ZINC03525688

 MMsINC code: MMs01491480
Type: Neutral
Formula: C23H27N3O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(OC(C(=O)Nc2ccc(NC(=O)C)cc2)C)=O)c(
cc1)C
InChI:   InChI=1/C23H27N3O7S/c1-15-4-9-20(34(30,31)26-10-12-32-13-11-26)14-21(15)23(29)33-16(2)22(28)25-19-7-5-18(6-8-19)24-17(3)27/h4-9,14,16H,10-13H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=126.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.549 g/mol  logS: -4.97866  SlogP: 2.15832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521274  Sterimol/B1: 1.969  Sterimol/B2: 3.81957  Sterimol/B3: 4.83212
  Sterimol/B4: 10.6892  Sterimol/L: 20.948 
 
 Surface and Volume Properties
  Accessible surface: 787.977  Positive charged surface: 501.774  Negative charged surface: 286.203  Volume: 437.875
  Hydrophobic surface: 590.406  Hydrophilic surface: 197.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.