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CHEMBRIDGE-ZINC04855385

 MMsINC code: MMs00803361
Type: Neutral
Formula: C11H19NO2S
SMILES:   S1CC(NC12CCC(CC2)CC)C(O)=O
InChI:   InChI=1/C11H19NO2S/c1-2-8-3-5-11(6-4-8)12-9(7-15-11)10(13)14/h8-9,12H,2-7H2,1H3,(H,13,14)/t8-,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -3.05158  SlogP: 2.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953603  Sterimol/B1: 3.06925  Sterimol/B2: 3.39616  Sterimol/B3: 3.72377
  Sterimol/B4: 4.41013  Sterimol/L: 14.6626 
 
 Surface and Volume Properties
  Accessible surface: 429.474  Positive charged surface: 302.201  Negative charged surface: 127.272  Volume: 223
  Hydrophobic surface: 273.114  Hydrophilic surface: 156.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00803362
CHEMBRIDGE-ZINC04855385