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ENAMINE-ZINC03409522

 MMsINC code: MMs01424789
Type: Neutral
Formula: C22H25NO7S2
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)COC(=O)c1cc(S(=O)(=O)C)ccc1)C
InChI:   InChI=1/C22H25NO7S2/c1-4-29-22(26)19-16-9-8-13(2)10-17(16)31-20(19)23-18(24)12-30-21(25)14-6-5-7-15(11-14)32(3,27)28/h5-7,11,13H,4,8-10,12H2,1-3H3,(H,23,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=101.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.574 g/mol  logS: -6.18171  SlogP: 3.24854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214748  Sterimol/B1: 2.29903  Sterimol/B2: 2.52186  Sterimol/B3: 4.77198
  Sterimol/B4: 11.1785  Sterimol/L: 21.7328 
 
 Surface and Volume Properties
  Accessible surface: 782.309  Positive charged surface: 468.478  Negative charged surface: 313.831  Volume: 421.375
  Hydrophobic surface: 564.108  Hydrophilic surface: 218.201
 
 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.