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ENAMINE-ZINC03297104

 MMsINC code: MMs01356536
Type: Neutral
Formula: C24H24N2O8S3
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)COC(=O)c1cc(NS(=O)(=O)c2sccc2
)ccc1O
InChI:   InChI=1/C24H24N2O8S3/c1-2-33-24(30)21-15-6-3-4-7-18(15)36-22(21)25-19(28)13-34-23(29)16-12-14(9-10-17(16)27)26-37(31,32)20-8-5-11-35-20/h5,8-12,26-27H,2-4,6-7,13H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=115.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.66 g/mol  logS: -6.7907  SlogP: 4.16694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818071  Sterimol/B1: 2.46896  Sterimol/B2: 3.84618  Sterimol/B3: 5.70616
  Sterimol/B4: 9.95081  Sterimol/L: 19.5433 
 
 Surface and Volume Properties
  Accessible surface: 848.79  Positive charged surface: 495.567  Negative charged surface: 353.223  Volume: 471
  Hydrophobic surface: 597.964  Hydrophilic surface: 250.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.