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PUBCHEM-ZINC00336398

 MMsINC code: MMs02657887
Type: Neutral
Formula: C11H12N2O2S
SMILES:   S\1c2c(N(CCC(O)=O)/C/1=N\C)cccc2
InChI:   InChI=1/C11H12N2O2S/c1-12-11-13(7-6-10(14)15)8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,14,15)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.084  SlogP: 2.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694834  Sterimol/B1: 2.55375  Sterimol/B2: 2.73177  Sterimol/B3: 3.19152
  Sterimol/B4: 6.08031  Sterimol/L: 12.3208 
 
 Surface and Volume Properties
  Accessible surface: 425.689  Positive charged surface: 238.512  Negative charged surface: 187.177  Volume: 211.75
  Hydrophobic surface: 253.343  Hydrophilic surface: 172.346
 
 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


MMs02657888
PUBCHEM-ZINC00336398