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ENAMINE-ZINC03440402

 MMsINC code: MMs01443685
Type: Neutral
Formula: C14H13NO2S
SMILES:   S(c1ccc(cc1C)C)c1ncccc1C(O)=O
InChI:   InChI=1/C14H13NO2S/c1-9-5-6-12(10(2)8-9)18-13-11(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -3.88705  SlogP: 3.54784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141964  Sterimol/B1: 3.83828  Sterimol/B2: 4.28376  Sterimol/B3: 4.57003
  Sterimol/B4: 4.60903  Sterimol/L: 13.9858 
 
 Surface and Volume Properties
  Accessible surface: 467.318  Positive charged surface: 285.045  Negative charged surface: 182.273  Volume: 245.625
  Hydrophobic surface: 358.237  Hydrophilic surface: 109.081
 
 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


MMs01443686
ENAMINE-ZINC03440402