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CHEMBLOCK-ZINC06658515

 MMsINC code: MMs00581644
Type: Neutral
Formula: C8H10N2O3S
SMILES:   S(=O)(=O)(C/C(=N\O)/N)c1ccccc1
InChI:   InChI=1/C8H10N2O3S/c9-8(10-11)6-14(12,13)7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.61935  SlogP: 0.2067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118139  Sterimol/B1: 3.37039  Sterimol/B2: 3.61734  Sterimol/B3: 3.62013
  Sterimol/B4: 3.6921  Sterimol/L: 12.8803 
 
 Surface and Volume Properties
  Accessible surface: 399.779  Positive charged surface: 221.329  Negative charged surface: 178.45  Volume: 182
  Hydrophobic surface: 212.292  Hydrophilic surface: 187.487
 
 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: no related molecules available.