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PUBCHEM-ZINC06615753

 MMsINC code: MMs03820988
Type: Neutral
Formula: C18H26N2O3S
SMILES:   S1CC(=O)N(CC(CN(C)C)(C)C)C1c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H26N2O3S/c1-18(2,11-19(3)4)12-20-15(21)10-24-16(20)13-6-8-14(9-7-13)17(22)23-5/h6-9,16H,10-12H2,1-5H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -3.3314  SlogP: 2.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131809  Sterimol/B1: 3.3311  Sterimol/B2: 4.47614  Sterimol/B3: 5.57656
  Sterimol/B4: 5.9841  Sterimol/L: 15.9847 
 
 Surface and Volume Properties
  Accessible surface: 596.867  Positive charged surface: 436.793  Negative charged surface: 160.074  Volume: 343.25
  Hydrophobic surface: 467.17  Hydrophilic surface: 129.697
 
 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


MMs03820989
PUBCHEM-ZINC06615753