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ALFAAESAR-ZINC02168489

 MMsINC code: MMs00022719
Type: Neutral
Formula: C8H7NS2
SMILES:   S(C)c1cc(N=C=S)ccc1
InChI:   InChI=1/C8H7NS2/c1-11-8-4-2-3-7(5-8)9-6-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.283 g/mol  logS: -3.58987  SlogP: 3.1428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012377  Sterimol/B1: 2.37379  Sterimol/B2: 2.37659  Sterimol/B3: 3.72837
  Sterimol/B4: 4.1971  Sterimol/L: 13.5663 
 
 Surface and Volume Properties
  Accessible surface: 365.723  Positive charged surface: 151.404  Negative charged surface: 214.319  Volume: 166.75
  Hydrophobic surface: 205.816  Hydrophilic surface: 159.907
 
 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.