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PUBCHEM-ZINC06207755

 MMsINC code: MMs03615536
Type: Neutral
Formula: C13H13NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1ccc(OCC)cc1
InChI:   InChI=1/C13H13NO3S/c1-2-17-10-5-3-9(4-6-10)11-8-18-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -2.88997  SlogP: 2.83587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265898  Sterimol/B1: 2.98755  Sterimol/B2: 3.24027  Sterimol/B3: 3.32898
  Sterimol/B4: 5.03058  Sterimol/L: 16.8979 
 
 Surface and Volume Properties
  Accessible surface: 499.969  Positive charged surface: 289.841  Negative charged surface: 210.129  Volume: 242
  Hydrophobic surface: 369.911  Hydrophilic surface: 130.058
 
 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


MMs03615537
PUBCHEM-ZINC06207755