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ENAMINE-ZINC04524492

 MMsINC code: MMs01545827
Type: Neutral
Formula: C21H20FNO4S
SMILES:   S(Cc1c(noc1C)C)c1ccccc1C(OCCOc1ccc(F)cc1)=O
InChI:   InChI=1/C21H20FNO4S/c1-14-19(15(2)27-23-14)13-28-20-6-4-3-5-18(20)21(24)26-12-11-25-17-9-7-16(22)8-10-17/h3-10H,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=109.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.458 g/mol  logS: -5.96874  SlogP: 5.22504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803551  Sterimol/B1: 2.13542  Sterimol/B2: 3.25158  Sterimol/B3: 6.90998
  Sterimol/B4: 7.02149  Sterimol/L: 19.8612 
 
 Surface and Volume Properties
  Accessible surface: 691.678  Positive charged surface: 385.994  Negative charged surface: 305.684  Volume: 364.75
  Hydrophobic surface: 615.059  Hydrophilic surface: 76.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.