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ALFAAESAR-ZINC02023114

 MMsINC code: MMs00022387
Type: Neutral
Formula: C11H10S
SMILES:   S(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C11H10S/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.267 g/mol  logS: -4.28416  SlogP: 3.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00894555  Sterimol/B1: 2.37484  Sterimol/B2: 2.37527  Sterimol/B3: 3.87153
  Sterimol/B4: 4.10393  Sterimol/L: 12.5002 
 
 Surface and Volume Properties
  Accessible surface: 372.046  Positive charged surface: 179.647  Negative charged surface: 181.737  Volume: 178.25
  Hydrophobic surface: 329.695  Hydrophilic surface: 42.351
 
 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.