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NCID-ZINC01567147

 MMsINC code: MMs02228240
Type: Neutral
Formula: C11H21NO2S
SMILES:   S1CC(NC1C(CCCC)CC)C(O)=O
InChI:   InChI=1/C11H21NO2S/c1-3-5-6-8(4-2)10-12-9(7-15-10)11(13)14/h8-10,12H,3-7H2,1-2H3,(H,13,14)/t8-,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.36 g/mol  logS: -3.1664  SlogP: 2.3185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908585  Sterimol/B1: 2.45387  Sterimol/B2: 3.01005  Sterimol/B3: 4.04847
  Sterimol/B4: 7.14083  Sterimol/L: 14.6512 
 
 Surface and Volume Properties
  Accessible surface: 465.124  Positive charged surface: 320.986  Negative charged surface: 144.138  Volume: 232.75
  Hydrophobic surface: 283.072  Hydrophilic surface: 182.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02228241
NCID-ZINC01567147