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ALFAAESAR-ZINC00164711

 MMsINC code: MMs00020544
Type: Neutral
Formula: C9H9NS
SMILES:   S=C=Nc1ccc(cc1C)C
InChI:   InChI=1/C9H9NS/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -3.20286  SlogP: 3.03774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329445  Sterimol/B1: 2.51214  Sterimol/B2: 2.51294  Sterimol/B3: 4.70011
  Sterimol/B4: 4.80687  Sterimol/L: 11.3238 
 
 Surface and Volume Properties
  Accessible surface: 364.21  Positive charged surface: 182.033  Negative charged surface: 182.177  Volume: 166.625
  Hydrophobic surface: 256.787  Hydrophilic surface: 107.423
 
 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.