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ENAMINE-ZINC02642350

 MMsINC code: MMs01269659
Type: Neutral
Formula: C23H28N2O7S2
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(cc1)C)
C(C)C
InChI:   InChI=1/C23H28N2O7S2/c1-13(2)20(25-34(29,30)15-10-8-14(3)9-11-15)23(28)32-12-18(26)24-21-19(22(27)31-4)16-6-5-7-17(16)33-21/h8-11,13,20,25H,5-7,12H2,1-4H3,(H,24,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=113.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.616 g/mol  logS: -5.75246  SlogP: 2.81656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11864  Sterimol/B1: 2.11455  Sterimol/B2: 2.93533  Sterimol/B3: 7.75462
  Sterimol/B4: 11.1809  Sterimol/L: 18.9644 
 
 Surface and Volume Properties
  Accessible surface: 800.21  Positive charged surface: 514.665  Negative charged surface: 285.546  Volume: 451.875
  Hydrophobic surface: 609.719  Hydrophilic surface: 190.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.