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ENAMINE-ZINC03488364

 MMsINC code: MMs01469664
Type: Neutral
Formula: C20H22N2O7S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)COC(=O)c1cc(S(=O)(=O)NC)ccc1
InChI:   InChI=1/C20H22N2O7S2/c1-3-28-20(25)17-14-8-5-9-15(14)30-18(17)22-16(23)11-29-19(24)12-6-4-7-13(10-12)31(26,27)21-2/h4,6-7,10,21H,3,5,8-9,11H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=91.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.535 g/mol  logS: -4.84856  SlogP: 2.11704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256324  Sterimol/B1: 2.48765  Sterimol/B2: 2.92003  Sterimol/B3: 4.60117
  Sterimol/B4: 9.96709  Sterimol/L: 20.3789 
 
 Surface and Volume Properties
  Accessible surface: 755.468  Positive charged surface: 479.505  Negative charged surface: 275.963  Volume: 398.75
  Hydrophobic surface: 531.435  Hydrophilic surface: 224.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.