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ENAMINE-ZINC03230995

 MMsINC code: MMs01319066
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(CC(=O)NCCc1ccc(OC)cc1)CC(O)=O
InChI:   InChI=1/C13H17NO4S/c1-18-11-4-2-10(3-5-11)6-7-14-12(15)8-19-9-13(16)17/h2-5H,6-9H2,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.63058  SlogP: 1.17167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332886  Sterimol/B1: 2.39971  Sterimol/B2: 3.14778  Sterimol/B3: 3.60791
  Sterimol/B4: 5.01144  Sterimol/L: 20.357 
 
 Surface and Volume Properties
  Accessible surface: 554.085  Positive charged surface: 372.691  Negative charged surface: 181.394  Volume: 262.5
  Hydrophobic surface: 360.863  Hydrophilic surface: 193.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01319067
ENAMINE-ZINC03230995