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ASINEX-ZINC04632282

 MMsINC code: MMs00356784
Type: Neutral
Formula: C23H27NO4S
SMILES:   s1cccc1C(=O)C1C(N(CCCOC(C)C)C(=O)C1=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/h5,7-11,14-15,19-20H,4,6,12-13H2,1-3H3/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=60.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.538 g/mol  logS: -5.55558  SlogP: 4.17257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115504  Sterimol/B1: 2.54146  Sterimol/B2: 3.43882  Sterimol/B3: 5.38526
  Sterimol/B4: 12.269  Sterimol/L: 18.2671 
 
 Surface and Volume Properties
  Accessible surface: 730.631  Positive charged surface: 423.002  Negative charged surface: 307.629  Volume: 401.875
  Hydrophobic surface: 565.187  Hydrophilic surface: 165.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00356786
ASINEX-ZINC04632282


MMs00356785
ASINEX-ZINC04632282


MMs00356787
ASINEX-ZINC04632282


MMs00356788
ASINEX-ZINC04632282