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ALFAAESAR-ZINC02146718

 MMsINC code: MMs00022585
Type: Neutral
Formula: C9H10S
SMILES:   S(CC=C)c1ccccc1
InChI:   InChI=1/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -2.90251  SlogP: 2.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037428  Sterimol/B1: 2.32477  Sterimol/B2: 3.26816  Sterimol/B3: 3.83958
  Sterimol/B4: 4.01965  Sterimol/L: 12.4914 
 
 Surface and Volume Properties
  Accessible surface: 359.162  Positive charged surface: 184.867  Negative charged surface: 174.295  Volume: 158.75
  Hydrophobic surface: 268.948  Hydrophilic surface: 90.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.