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ASINEX-ZINC04632282

 MMsINC code: MMs00356787
Type: Tautomer
Formula: C23H27NO4S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCCOC(C)C)C(=O)C\1=O)c1ccc(cc1)CC
InChI:   InChI=1/C23H27NO4S/c1-4-16-8-10-17(11-9-16)20-19(21(25)18-7-5-14-29-18)22(26)23(27)24(20)12-6-13-28-15(2)3/h5,7-11,14-15,20,25H,4,6,12-13H2,1-3H3/b21-19+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.538 g/mol  logS: -5.65724  SlogP: 4.64277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098581  Sterimol/B1: 2.52773  Sterimol/B2: 4.09276  Sterimol/B3: 4.1467
  Sterimol/B4: 11.993  Sterimol/L: 17.749 
 
 Surface and Volume Properties
  Accessible surface: 715.633  Positive charged surface: 447.486  Negative charged surface: 268.147  Volume: 404.125
  Hydrophobic surface: 552.086  Hydrophilic surface: 163.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00356784
ASINEX-ZINC04632282