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PUBCHEM-ZINC06319332

 MMsINC code: MMs03671086
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1ccc(C)c1CN1CCC(CC1)C(=O)NCC1OCCC1
InChI:   InChI=1/C17H26N2O2S/c1-13-6-10-22-16(13)12-19-7-4-14(5-8-19)17(20)18-11-15-3-2-9-21-15/h6,10,14-15H,2-5,7-9,11-12H2,1H3,(H,18,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -2.39992  SlogP: 2.83012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593908  Sterimol/B1: 2.06724  Sterimol/B2: 3.30925  Sterimol/B3: 5.77642
  Sterimol/B4: 6.78323  Sterimol/L: 16.7355 
 
 Surface and Volume Properties
  Accessible surface: 596.615  Positive charged surface: 419.257  Negative charged surface: 177.358  Volume: 321.875
  Hydrophobic surface: 543.306  Hydrophilic surface: 53.309
 
 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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Ions/Tautomers related molecules


MMs03671087
PUBCHEM-ZINC06319332