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NIH-ZINC04201154

 MMsINC code: MMs02533640
Type: Neutral
Formula: C11H10N2O2S2
SMILES:   s1cccc1S(=O)(=O)NC(=N)c1ccccc1
InChI:   InChI=1/C11H10N2O2S2/c12-11(9-5-2-1-3-6-9)13-17(14,15)10-7-4-8-16-10/h1-8H,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.345 g/mol  logS: -3.74373  SlogP: 2.05197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119025  Sterimol/B1: 3.01967  Sterimol/B2: 3.71806  Sterimol/B3: 4.80734
  Sterimol/B4: 5.09592  Sterimol/L: 13.1666 
 
 Surface and Volume Properties
  Accessible surface: 445.376  Positive charged surface: 182.098  Negative charged surface: 263.278  Volume: 223.75
  Hydrophobic surface: 344.164  Hydrophilic surface: 101.212
 
 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: no related molecules available.