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ALFAAESAR-ZINC00396087

 MMsINC code: MMs00020940
Type: Neutral
Formula: C8H11NOS
SMILES:   S(=O)(=NC)(C)c1ccccc1
InChI:   InChI=1/C8H11NOS/c1-9-11(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.248 g/mol  logS: -1.26635  SlogP: 1.8782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117801  Sterimol/B1: 2.37345  Sterimol/B2: 2.47056  Sterimol/B3: 4.0269
  Sterimol/B4: 5.36596  Sterimol/L: 10.9742 
 
 Surface and Volume Properties
  Accessible surface: 357.945  Positive charged surface: 223.295  Negative charged surface: 134.65  Volume: 163.25
  Hydrophobic surface: 296.805  Hydrophilic surface: 61.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.