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ENAMINE-ZINC03296501

 MMsINC code: MMs01356174
Type: Neutral
Formula: C20H19N3O6S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C
1=O
InChI:   InChI=1/C20H19N3O6S3/c24-18(13-23-19(25)17(31-20(23)26)12-15-2-1-11-30-15)21-14-3-5-16(6-4-14)32(27,28)22-7-9-29-10-8-22/h1-6,11-12H,7-10,13H2,(H,21,24)/b17-12-

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Potential Energy
Epot(MMFF94)=95.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.585 g/mol  logS: -4.99281  SlogP: 2.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440783  Sterimol/B1: 2.36183  Sterimol/B2: 3.61053  Sterimol/B3: 5.72026
  Sterimol/B4: 6.79836  Sterimol/L: 22.0515 
 
 Surface and Volume Properties
  Accessible surface: 715.737  Positive charged surface: 392.795  Negative charged surface: 322.942  Volume: 405.5
  Hydrophobic surface: 502.142  Hydrophilic surface: 213.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.