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ALFAAESAR-ZINC02146625

 MMsINC code: MMs00022568
Type: Neutral
Formula: C6H5NOS
SMILES:   S=C=NCc1occc1
InChI:   InChI=1/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.178 g/mol  logS: -2.26408  SlogP: 2.1488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751477  Sterimol/B1: 2.68516  Sterimol/B2: 3.10267  Sterimol/B3: 3.34421
  Sterimol/B4: 3.75991  Sterimol/L: 11.3881 
 
 Surface and Volume Properties
  Accessible surface: 323.355  Positive charged surface: 135.731  Negative charged surface: 187.624  Volume: 128.25
  Hydrophobic surface: 179.935  Hydrophilic surface: 143.42
 
 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.