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NCID-ZINC01568900

 MMsINC code: MMs02229616
Type: Neutral
Formula: C7H6O2S
SMILES:   S1(=O)(=O)Cc2c1cccc2
InChI:   InChI=1/C7H6O2S/c8-10(9)5-6-3-1-2-4-7(6)10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.189 g/mol  logS: -1.64797  SlogP: 1.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802163  Sterimol/B1: 3.0632  Sterimol/B2: 3.06694  Sterimol/B3: 3.30026
  Sterimol/B4: 4.57878  Sterimol/L: 8.90243 
 
 Surface and Volume Properties
  Accessible surface: 312.652  Positive charged surface: 105.469  Negative charged surface: 165.805  Volume: 129.625
  Hydrophobic surface: 214.738  Hydrophilic surface: 97.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.