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ENAMINE-ZINC06114793

 MMsINC code: MMs01658362
Type: Neutral
Formula: C22H20N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H20N2O4S/c1-15(16-7-3-2-4-8-16)23-20(25)14-28-22(27)17-9-5-10-18(13-17)24-21(26)19-11-6-12-29-19/h2-13,15H,14H2,1H3,(H,23,25)(H,24,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.81095  SlogP: 4.1301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226331  Sterimol/B1: 2.08458  Sterimol/B2: 4.8519  Sterimol/B3: 5.31901
  Sterimol/B4: 5.90142  Sterimol/L: 22.8084 
 
 Surface and Volume Properties
  Accessible surface: 715.464  Positive charged surface: 371.905  Negative charged surface: 343.559  Volume: 381
  Hydrophobic surface: 576.222  Hydrophilic surface: 139.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.