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ASINEX-ZINC00240226

 MMsINC code: MMs00096988
Type: Neutral
Formula: C11H13NO2S
SMILES:   S1CC(NC1c1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C11H13NO2S/c1-7-3-2-4-8(5-7)10-12-9(6-15-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -2.61659  SlogP: 1.87872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748165  Sterimol/B1: 2.45518  Sterimol/B2: 3.36888  Sterimol/B3: 4.18142
  Sterimol/B4: 5.62562  Sterimol/L: 13.8888 
 
 Surface and Volume Properties
  Accessible surface: 428.024  Positive charged surface: 251.348  Negative charged surface: 176.676  Volume: 208.625
  Hydrophobic surface: 283.946  Hydrophilic surface: 144.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00096989
ASINEX-ZINC00240226