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ENAMINE-ZINC06787665

 MMsINC code: MMs01697534
Type: Tautomer
Formula: C16H24N2O3S
SMILES:   S(CCC(NCC(=O)Nc1cc(C)c(cc1)C)C(OC)=O)C
InChI:   InChI=1/C16H24N2O3S/c1-11-5-6-13(9-12(11)2)18-15(19)10-17-14(7-8-22-4)16(20)21-3/h5-6,9,14,17H,7-8,10H2,1-4H3,(H,18,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -3.90357  SlogP: 2.12624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324984  Sterimol/B1: 2.33904  Sterimol/B2: 3.88342  Sterimol/B3: 5.40591
  Sterimol/B4: 7.41427  Sterimol/L: 16.243 
 
 Surface and Volume Properties
  Accessible surface: 636.616  Positive charged surface: 422.644  Negative charged surface: 213.973  Volume: 321.75
  Hydrophobic surface: 513.408  Hydrophilic surface: 123.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01697533
ENAMINE-ZINC06787665