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PUBCHEM-ZINC06884435

 MMsINC code: MMs03888751
Type: Neutral
Formula: C12H10N2O2S
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C\c1ccccc1O
InChI:   InChI=1/C12H10N2O2S/c15-9-4-2-1-3-8(9)7-10-11(16)14-6-5-13-12(14)17-10/h1-4,7,15H,5-6H2/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -2.86633  SlogP: 1.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486848  Sterimol/B1: 2.34913  Sterimol/B2: 2.46971  Sterimol/B3: 3.65562
  Sterimol/B4: 6.29934  Sterimol/L: 13.1792 
 
 Surface and Volume Properties
  Accessible surface: 434.345  Positive charged surface: 262.394  Negative charged surface: 171.952  Volume: 218.375
  Hydrophobic surface: 284.701  Hydrophilic surface: 149.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.