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ENAMINE-ZINC03503126

 MMsINC code: MMs01477763
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NCC=C)=O
InChI:   InChI=1/C16H16N2O5S2/c1-2-9-17-14(19)11-23-16(20)12-6-3-4-7-13(12)18-25(21,22)15-8-5-10-24-15/h2-8,10,18H,1,9,11H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=64.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -4.06226  SlogP: 2.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891776  Sterimol/B1: 4.03242  Sterimol/B2: 4.49883  Sterimol/B3: 5.16962
  Sterimol/B4: 6.57805  Sterimol/L: 17.2417 
 
 Surface and Volume Properties
  Accessible surface: 618.246  Positive charged surface: 322.849  Negative charged surface: 295.397  Volume: 324.625
  Hydrophobic surface: 407.832  Hydrophilic surface: 210.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.