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ENAMINE-ZINC03409549

 MMsINC code: MMs01424804
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-/m1/s1

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Potential Energy
Epot(MMFF94)=100.102 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: 0.0556282  Sterimol/B1: 2.50737  Sterimol/B2: 2.94239  Sterimol/B3: 6.01753
  Sterimol/B4: 10.3288  Sterimol/L: 20.7448 
 
 Surface and Volume Properties
  Accessible surface: 776.511  Positive charged surface: 460.638  Negative charged surface: 315.873  Volume: 420.375
  Hydrophobic surface: 577.363  Hydrophilic surface: 199.148
 
 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.