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ENAMINE-ZINC05971510

 MMsINC code: MMs01649098
Type: Neutral
Formula: C17H16N2O6S2
SMILES:   s1cccc1S(=O)(=O)NCCC(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C17H16N2O6S2/c20-14(7-8-18-27(23,24)15-6-3-11-26-15)25-10-9-19-16(21)12-4-1-2-5-13(12)17(19)22/h1-6,11,18H,7-10H2

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Potential Energy
Epot(MMFF94)=28.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -3.82215  SlogP: 1.2559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103743  Sterimol/B1: 2.34257  Sterimol/B2: 4.40556  Sterimol/B3: 4.73579
  Sterimol/B4: 7.82028  Sterimol/L: 16.2608 
 
 Surface and Volume Properties
  Accessible surface: 651.03  Positive charged surface: 337.572  Negative charged surface: 313.458  Volume: 339.25
  Hydrophobic surface: 463.247  Hydrophilic surface: 187.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.