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ENAMINE-ZINC03349019

 MMsINC code: MMs01388318
Type: Tautomer
Formula: C15H22N2O3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CN(C)C)C
InChI:   InChI=1/C15H22N2O3S/c1-9-5-6-10-11(7-9)21-14(13(10)15(19)20-4)16-12(18)8-17(2)3/h9H,5-8H2,1-4H3,(H,16,18)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.418 g/mol  logS: -3.43563  SlogP: 2.15954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403083  Sterimol/B1: 2.43468  Sterimol/B2: 3.17392  Sterimol/B3: 3.32879
  Sterimol/B4: 8.77077  Sterimol/L: 16.3849 
 
 Surface and Volume Properties
  Accessible surface: 573.298  Positive charged surface: 451.775  Negative charged surface: 121.523  Volume: 295.75
  Hydrophobic surface: 483.871  Hydrophilic surface: 89.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01388317
ENAMINE-ZINC03349019