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PUBCHEM-ZINC05604593

 MMsINC code: MMs03322118
Type: Neutral
Formula: C10H8N2O3S
SMILES:   S(CC(O)=O)c1onc(n1)-c1ccccc1
InChI:   InChI=1/C10H8N2O3S/c13-8(14)6-16-10-11-9(12-15-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -4.97089  SlogP: 1.9133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00403054  Sterimol/B1: 2.37436  Sterimol/B2: 2.37572  Sterimol/B3: 3.60569
  Sterimol/B4: 3.77891  Sterimol/L: 16.1988 
 
 Surface and Volume Properties
  Accessible surface: 440.881  Positive charged surface: 217.665  Negative charged surface: 223.216  Volume: 200.625
  Hydrophobic surface: 242.526  Hydrophilic surface: 198.355
 
 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


MMs03322119
PUBCHEM-ZINC05604593