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NCID-ZINC01557735

 MMsINC code: MMs02220851
Type: Neutral
Formula: C7H8OS2
SMILES:   S(C)c1cc(S)c(O)cc1
InChI:   InChI=1/C7H8OS2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -3.06231  SlogP: 2.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291702  Sterimol/B1: 2.38178  Sterimol/B2: 2.69832  Sterimol/B3: 3.73571
  Sterimol/B4: 4.16958  Sterimol/L: 11.3354 
 
 Surface and Volume Properties
  Accessible surface: 349.611  Positive charged surface: 170.137  Negative charged surface: 179.473  Volume: 154.75
  Hydrophobic surface: 210.134  Hydrophilic surface: 139.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.