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ASINEX-ZINC02836236

 MMsINC code: MMs00278900
Type: Neutral
Formula: C19H30N2O3S
SMILES:   S(=O)(=O)(NCCCN1CCOCC1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C19H30N2O3S/c22-25(23,20-11-4-12-21-13-15-24-16-14-21)19-9-7-18(8-10-19)17-5-2-1-3-6-17/h7-10,17,20H,1-6,11-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.526 g/mol  logS: -4.56198  SlogP: 2.7349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058473  Sterimol/B1: 2.83673  Sterimol/B2: 4.73527  Sterimol/B3: 4.91287
  Sterimol/B4: 6.71526  Sterimol/L: 18.3779 
 
 Surface and Volume Properties
  Accessible surface: 651.375  Positive charged surface: 491.079  Negative charged surface: 160.296  Volume: 360
  Hydrophobic surface: 552.903  Hydrophilic surface: 98.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00278901
ASINEX-ZINC02836236