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ENAMINE-ZINC03183143

 MMsINC code: MMs01298416
Type: Neutral
Formula: C23H28N2O6S2
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC(OC(C2)C)C)
cc1
InChI:   InChI=1/C23H28N2O6S2/c1-4-30-23(27)20-18-6-5-7-19(18)32-22(20)24-21(26)16-8-10-17(11-9-16)33(28,29)25-12-14(2)31-15(3)13-25/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,26)/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.617 g/mol  logS: -5.46187  SlogP: 3.46364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456528  Sterimol/B1: 2.49177  Sterimol/B2: 3.443  Sterimol/B3: 5.34852
  Sterimol/B4: 9.52977  Sterimol/L: 20.8902 
 
 Surface and Volume Properties
  Accessible surface: 788.838  Positive charged surface: 500.551  Negative charged surface: 288.287  Volume: 440.625
  Hydrophobic surface: 595.663  Hydrophilic surface: 193.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.