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ENAMINE-ZINC03409551

 MMsINC code: MMs01424806
Type: Neutral
Formula: C22H25NO7S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)c1cc(S(=O)(=O)C)ccc1)
C
InChI:   InChI=1/C22H25NO7S2/c1-4-29-22(26)18-16-10-5-6-11-17(16)31-20(18)23-19(24)13(2)30-21(25)14-8-7-9-15(12-14)32(3,27)28/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,23,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=100.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.574 g/mol  logS: -5.9937  SlogP: 3.39104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280252  Sterimol/B1: 2.48806  Sterimol/B2: 2.7925  Sterimol/B3: 4.96158
  Sterimol/B4: 10.3465  Sterimol/L: 21.2045 
 
 Surface and Volume Properties
  Accessible surface: 772.126  Positive charged surface: 455.357  Negative charged surface: 316.77  Volume: 423.5
  Hydrophobic surface: 571.239  Hydrophilic surface: 200.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.