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ENAMINE-ZINC03392602

 MMsINC code: MMs01414608
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)COC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C
)C
InChI:   InChI=1/C22H24N2O6S/c1-14(2)19(24-20(25)17-10-5-6-11-18(17)21(24)26)22(27)30-13-15-8-7-9-16(12-15)31(28,29)23(3)4/h5-12,14,19H,13H2,1-4H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -4.75511  SlogP: 2.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084353  Sterimol/B1: 2.5436  Sterimol/B2: 2.74729  Sterimol/B3: 6.32752
  Sterimol/B4: 6.83794  Sterimol/L: 20.2687 
 
 Surface and Volume Properties
  Accessible surface: 708.895  Positive charged surface: 429.592  Negative charged surface: 279.304  Volume: 403.25
  Hydrophobic surface: 527.006  Hydrophilic surface: 181.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.