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PUBCHEM-ZINC02004660

 MMsINC code: MMs02845325
Type: Neutral
Formula: C11H9NOS
SMILES:   s1cccc1/C(=N/O)/c1ccccc1
InChI:   InChI=1/C11H9NOS/c13-12-11(10-7-4-8-14-10)9-5-2-1-3-6-9/h1-8,13H/b12-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.265 g/mol  logS: -3.07958  SlogP: 2.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261687  Sterimol/B1: 2.39783  Sterimol/B2: 3.23793  Sterimol/B3: 3.34562
  Sterimol/B4: 5.78003  Sterimol/L: 12.2299 
 
 Surface and Volume Properties
  Accessible surface: 395.216  Positive charged surface: 197.742  Negative charged surface: 197.474  Volume: 191.25
  Hydrophobic surface: 326.697  Hydrophilic surface: 68.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.