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OTAVA-ZINC05175349

 MMsINC code: MMs02588991
Type: Neutral
Formula: C12H11NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OC)ccc1
InChI:   InChI=1/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-4-3-5-9(6-8)16-2/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.29 g/mol  logS: -3.42626  SlogP: 2.82532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00812578  Sterimol/B1: 2.37653  Sterimol/B2: 2.5122  Sterimol/B3: 2.80316
  Sterimol/B4: 6.17049  Sterimol/L: 14.4499 
 
 Surface and Volume Properties
  Accessible surface: 456.68  Positive charged surface: 275.341  Negative charged surface: 181.339  Volume: 223.625
  Hydrophobic surface: 340.351  Hydrophilic surface: 116.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02588992
OTAVA-ZINC05175349