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MAYBRIDGE-ZINC02243813

 MMsINC code: MMs02159496
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc2CCOc2cc1
InChI:   InChI=1/C13H11NO3S/c1-7-11(13(15)16)18-12(14-7)9-2-3-10-8(6-9)4-5-17-10/h2-3,6H,4-5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.61013  SlogP: 2.75159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129775  Sterimol/B1: 2.65951  Sterimol/B2: 2.76306  Sterimol/B3: 2.83612
  Sterimol/B4: 6.17155  Sterimol/L: 14.8426 
 
 Surface and Volume Properties
  Accessible surface: 467.011  Positive charged surface: 280.046  Negative charged surface: 186.964  Volume: 231
  Hydrophobic surface: 347.597  Hydrophilic surface: 119.414
 
 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


MMs02159497
MAYBRIDGE-ZINC02243813