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ACROSORGANICS-ZINC00391957

 MMsINC code: MMs00007364
Type: Neutral
Formula: C7H6OS
SMILES:   SC(=O)c1ccccc1
InChI:   InChI=1/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.19 g/mol  logS: -2.73421  SlogP: 1.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82391e-07  Sterimol/B1: 2.18294  Sterimol/B2: 2.18706  Sterimol/B3: 3.57193
  Sterimol/B4: 3.99806  Sterimol/L: 10.3964 
 
 Surface and Volume Properties
  Accessible surface: 307.556  Positive charged surface: 137.41  Negative charged surface: 170.146  Volume: 130.75
  Hydrophobic surface: 216.732  Hydrophilic surface: 90.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.