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ALFAAESAR-ZINC02572190

 MMsINC code: MMs00023955
Type: Tautomer
Formula: C7H8S2
SMILES:   S(C)c1ccc(S)cc1
InChI:   InChI=1/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -3.42426  SlogP: 2.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285471  Sterimol/B1: 2.32807  Sterimol/B2: 2.59752  Sterimol/B3: 3.51777
  Sterimol/B4: 4.3155  Sterimol/L: 11.6064 
 
 Surface and Volume Properties
  Accessible surface: 334.13  Positive charged surface: 152.93  Negative charged surface: 181.2  Volume: 150.625
  Hydrophobic surface: 237.84  Hydrophilic surface: 96.29
 
 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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Parent related molecule:


MMs00023954
ALFAAESAR-ZINC02572190