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CHEMSTAR-ZINC03160055

MMsINC code: MMs01084931

Type: Neutral
Formula: C11H10N2O3S2
SMILES:   s1ccc(\C=N\O)c1S(=O)(=O)Nc1ccccc1
InChI:   InChI=1/C11H10N2O3S2/c14-12-8-9-6-7-17-11(9)18(15,16)13-10-4-2-1-3-5-10/h1-8,13-14H/b12-8+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.344 g/mol  logS: -2.83306  SlogP: 2.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129965  Sterimol/B1: 2.40196  Sterimol/B2: 4.33795  Sterimol/B3: 5.06611
  Sterimol/B4: 6.12516  Sterimol/L: 11.4313 
 
 Surface and Volume Properties
  Accessible surface: 445.174  Positive charged surface: 210.73  Negative charged surface: 234.444  Volume: 230.375
  Hydrophobic surface: 301.443  Hydrophilic surface: 143.731
 
 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.