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ASINEX-ZINC00802671

 MMsINC code: MMs00170918
Type: Neutral
Formula: C18H30N2O3S
SMILES:   S(=O)(=O)(NC1CC(NC(C1)(C)C)(C)C)c1cc(C)c(OC)cc1C
InChI:   InChI=1/C18H30N2O3S/c1-12-9-16(13(2)8-15(12)23-7)24(21,22)19-14-10-17(3,4)20-18(5,6)11-14/h8-9,14,19-20H,10-11H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.515 g/mol  logS: -3.22234  SlogP: 2.89954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242033  Sterimol/B1: 3.1951  Sterimol/B2: 3.4151  Sterimol/B3: 6.48508
  Sterimol/B4: 6.73917  Sterimol/L: 14.7691 
 
 Surface and Volume Properties
  Accessible surface: 593.358  Positive charged surface: 406.14  Negative charged surface: 187.218  Volume: 349.5
  Hydrophobic surface: 448.332  Hydrophilic surface: 145.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00170919
ASINEX-ZINC00802671