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ENAMINE-ZINC03551196

 MMsINC code: MMs01503580
Type: Neutral
Formula: C22H25NO7S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)c1ccc(S(=O)(=O)C)cc1)
C
InChI:   InChI=1/C22H25NO7S2/c1-4-29-22(26)18-16-7-5-6-8-17(16)31-20(18)23-19(24)13(2)30-21(25)14-9-11-15(12-10-14)32(3,27)28/h9-13H,4-8H2,1-3H3,(H,23,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=102.645 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: 0.0275016  Sterimol/B1: 2.42258  Sterimol/B2: 2.92306  Sterimol/B3: 4.50659
  Sterimol/B4: 10.4175  Sterimol/L: 20.5736 
 
 Surface and Volume Properties
  Accessible surface: 774.079  Positive charged surface: 455.598  Negative charged surface: 318.481  Volume: 421.25
  Hydrophobic surface: 573.118  Hydrophilic surface: 200.961
 
 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.