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ASINEX-ZINC00575176

 MMsINC code: MMs00140181
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1ccc(C)c1CNc1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H13NO2S/c1-9-5-6-17-12(9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -2.88578  SlogP: 3.63322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849325  Sterimol/B1: 2.05723  Sterimol/B2: 4.20124  Sterimol/B3: 4.59726
  Sterimol/B4: 6.14133  Sterimol/L: 14.8563 
 
 Surface and Volume Properties
  Accessible surface: 469.814  Positive charged surface: 244.708  Negative charged surface: 225.105  Volume: 233.125
  Hydrophobic surface: 356.649  Hydrophilic surface: 113.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00140182
ASINEX-ZINC00575176