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ALFAAESAR-ZINC00347395

 MMsINC code: MMs00020811
Type: Neutral
Formula: C6H7NOS
SMILES:   s1cccc1CC(=O)N
InChI:   InChI=1/C6H7NOS/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -1.50514  SlogP: 0.77587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10431  Sterimol/B1: 2.86648  Sterimol/B2: 3.08272  Sterimol/B3: 3.1718
  Sterimol/B4: 4.3457  Sterimol/L: 10.3923 
 
 Surface and Volume Properties
  Accessible surface: 314.186  Positive charged surface: 172.17  Negative charged surface: 142.016  Volume: 128.5
  Hydrophobic surface: 208.433  Hydrophilic surface: 105.753
 
 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.