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ENAMINE-ZINC06841252

 MMsINC code: MMs01702812
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c2c(nc1C(N(C(=O)COC(=O)c1ccc(cc1)C(C)C)C)C)cccc2
InChI:   InChI=1/C22H24N2O3S/c1-14(2)16-9-11-17(12-10-16)22(26)27-13-20(25)24(4)15(3)21-23-18-7-5-6-8-19(18)28-21/h5-12,14-15H,13H2,1-4H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.94959  SlogP: 4.8916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578635  Sterimol/B1: 3.45351  Sterimol/B2: 3.89431  Sterimol/B3: 4.31535
  Sterimol/B4: 7.41048  Sterimol/L: 20.28 
 
 Surface and Volume Properties
  Accessible surface: 696.587  Positive charged surface: 424.346  Negative charged surface: 272.241  Volume: 384
  Hydrophobic surface: 547.01  Hydrophilic surface: 149.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.