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NCID-ZINC01603710

 MMsINC code: MMs02256348
Type: Neutral
Formula: C7H7NOS
SMILES:   Sc1ccccc1C(=O)N
InChI:   InChI=1/C7H7NOS/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.205 g/mol  logS: -2.65498  SlogP: 1.0742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179029  Sterimol/B1: 2.16484  Sterimol/B2: 2.50893  Sterimol/B3: 2.60297
  Sterimol/B4: 6.50362  Sterimol/L: 9.85054 
 
 Surface and Volume Properties
  Accessible surface: 317.543  Positive charged surface: 169.773  Negative charged surface: 147.77  Volume: 138.5
  Hydrophobic surface: 181.651  Hydrophilic surface: 135.892
 
 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.