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PUBCHEM-ZINC06615755

 MMsINC code: MMs03820992
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.915 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: 0.115161  Sterimol/B1: 2.69335  Sterimol/B2: 5.15291  Sterimol/B3: 5.43095
  Sterimol/B4: 6.48404  Sterimol/L: 16.1708 
 
 Surface and Volume Properties
  Accessible surface: 596.979  Positive charged surface: 435.626  Negative charged surface: 161.354  Volume: 345
  Hydrophobic surface: 464.762  Hydrophilic surface: 132.217
 
 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


MMs03820993
PUBCHEM-ZINC06615755