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ALFAAESAR-ZINC02168495

 MMsINC code: MMs00022724
Type: Neutral
Formula: C9H9NS
SMILES:   S=C=Nc1ccc(cc1)CC
InChI:   InChI=1/C9H9NS/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -3.55761  SlogP: 2.98327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671478  Sterimol/B1: 2.09557  Sterimol/B2: 3.35571  Sterimol/B3: 3.44135
  Sterimol/B4: 4.49129  Sterimol/L: 12.828 
 
 Surface and Volume Properties
  Accessible surface: 362.878  Positive charged surface: 181.626  Negative charged surface: 181.252  Volume: 164.625
  Hydrophobic surface: 224.702  Hydrophilic surface: 138.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.