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ALFAAESAR-ZINC02573585

 MMsINC code: MMs00024011
Type: Neutral
Formula: C6H7NOS
SMILES:   s1ccc(C)c1C(=O)N
InChI:   InChI=1/C6H7NOS/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -1.60414  SlogP: 1.15542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258118  Sterimol/B1: 1.969  Sterimol/B2: 2.1808  Sterimol/B3: 2.5117
  Sterimol/B4: 6.07611  Sterimol/L: 9.39922 
 
 Surface and Volume Properties
  Accessible surface: 304.034  Positive charged surface: 155.129  Negative charged surface: 148.905  Volume: 128.625
  Hydrophobic surface: 205.162  Hydrophilic surface: 98.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.