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CHEMSTAR-ZINC04571915

 MMsINC code: MMs01119925
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(CN3CCOCC3)C1=O)cccc2
InChI:   InChI=1/C20H22N2O4S/c1-14-6-7-18(27-14)17(23)12-20(25)15-4-2-3-5-16(15)22(19(20)24)13-21-8-10-26-11-9-21/h2-7,25H,8-13H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=92.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -3.39694  SlogP: 2.46492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145157  Sterimol/B1: 2.18029  Sterimol/B2: 4.74777  Sterimol/B3: 5.81534
  Sterimol/B4: 7.57865  Sterimol/L: 15.4255 
 
 Surface and Volume Properties
  Accessible surface: 621.141  Positive charged surface: 398.146  Negative charged surface: 222.995  Volume: 356.125
  Hydrophobic surface: 534.658  Hydrophilic surface: 86.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.