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ALFAAESAR-ZINC02559122

 MMsINC code: MMs00023652
Type: Neutral
Formula: C9H11S-
SMILES:   [S-]c1c(cc(cc1C)C)C
InChI:   InChI=1/C9H12S/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -3.33152  SlogP: 2.51766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588606  Sterimol/B1: 1.969  Sterimol/B2: 2.38211  Sterimol/B3: 2.52143
  Sterimol/B4: 8.4984  Sterimol/L: 9.74789 
 
 Surface and Volume Properties
  Accessible surface: 352.125  Positive charged surface: 185.243  Negative charged surface: 166.882  Volume: 164.125
  Hydrophobic surface: 297.023  Hydrophilic surface: 55.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs00023653
ALFAAESAR-ZINC02559122