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NCID-ZINC01700974

 MMsINC code: MMs02330576
Type: Neutral
Formula: C13H17NO2S
SMILES:   S=C(Cc1ccc(N(CC)CC)cc1)C(O)=O
InChI:   InChI=1/C13H17NO2S/c1-3-14(4-2)11-7-5-10(6-8-11)9-12(17)13(15)16/h5-8H,3-4,9H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -3.58221  SlogP: 2.52977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777917  Sterimol/B1: 2.26924  Sterimol/B2: 2.96215  Sterimol/B3: 4.1529
  Sterimol/B4: 6.71563  Sterimol/L: 14.1435 
 
 Surface and Volume Properties
  Accessible surface: 485.723  Positive charged surface: 299.793  Negative charged surface: 185.931  Volume: 248.75
  Hydrophobic surface: 272.659  Hydrophilic surface: 213.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02330577
NCID-ZINC01700974