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APOLLO-ZINC02556306

 MMsINC code: MMs00053395
Type: Neutral
Formula: C6H6O2S
SMILES:   Sc1cc(O)ccc1O
InChI:   InChI=1/C6H6O2S/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.178 g/mol  logS: -1.67896  SlogP: 1.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325539  Sterimol/B1: 2.10283  Sterimol/B2: 2.82328  Sterimol/B3: 3.03004
  Sterimol/B4: 5.08447  Sterimol/L: 8.92786 
 
 Surface and Volume Properties
  Accessible surface: 304.269  Positive charged surface: 164.172  Negative charged surface: 140.097  Volume: 125
  Hydrophobic surface: 157.185  Hydrophilic surface: 147.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.