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ENAMINE-ZINC00285047

 MMsINC code: MMs01228065
Type: Neutral
Formula: C10H9NO2S
SMILES:   s1c2c(nc1C)cc(cc2)CC(O)=O
InChI:   InChI=1/C10H9NO2S/c1-6-11-8-4-7(5-10(12)13)2-3-9(8)14-6/h2-4H,5H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -2.09315  SlogP: 2.23179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545576  Sterimol/B1: 2.53287  Sterimol/B2: 3.07737  Sterimol/B3: 3.18035
  Sterimol/B4: 5.39629  Sterimol/L: 13.1236 
 
 Surface and Volume Properties
  Accessible surface: 400.263  Positive charged surface: 227.547  Negative charged surface: 172.716  Volume: 186.125
  Hydrophobic surface: 283.075  Hydrophilic surface: 117.188
 
 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


MMs01228066
ENAMINE-ZINC00285047