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PUBCHEM-ZINC04800542

 MMsINC code: MMs03173307
Type: Neutral
Formula: C10H12OS2
SMILES:   S1CCCS(=O)C1c1ccccc1
InChI:   InChI=1/C10H12OS2/c11-13-8-4-7-12-10(13)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -2.84231  SlogP: 2.6663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104339  Sterimol/B1: 3.51791  Sterimol/B2: 3.58056  Sterimol/B3: 3.65499
  Sterimol/B4: 4.06572  Sterimol/L: 12.3572 
 
 Surface and Volume Properties
  Accessible surface: 391.197  Positive charged surface: 243.689  Negative charged surface: 147.508  Volume: 195.125
  Hydrophobic surface: 337.868  Hydrophilic surface: 53.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.