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ENAMINE-ZINC03529261

 MMsINC code: MMs01492804
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(CC(=O)N1CCCC1)c1ccccc1C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C21H21NO4S/c23-18(16-8-2-1-3-9-16)14-26-21(25)17-10-4-5-11-19(17)27-15-20(24)22-12-6-7-13-22/h1-5,8-11H,6-7,12-15H2

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Potential Energy
Epot(MMFF94)=110.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -5.50622  SlogP: 3.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0074397  Sterimol/B1: 2.63983  Sterimol/B2: 3.03213  Sterimol/B3: 3.04065
  Sterimol/B4: 8.95649  Sterimol/L: 20.9661 
 
 Surface and Volume Properties
  Accessible surface: 678.206  Positive charged surface: 411.622  Negative charged surface: 266.584  Volume: 362.375
  Hydrophobic surface: 553.927  Hydrophilic surface: 124.279
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.