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MAYBRIDGE-ZINC00149767

 MMsINC code: MMs02141437
Type: Neutral
Formula: C10H10O2S2
SMILES:   S(C=1CS(=O)(=O)CC=1)c1ccccc1
InChI:   InChI=1/C10H10O2S2/c11-14(12)7-6-10(8-14)13-9-4-2-1-3-5-9/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -3.23766  SlogP: 2.091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151932  Sterimol/B1: 3.25819  Sterimol/B2: 3.31927  Sterimol/B3: 4.13693
  Sterimol/B4: 4.22921  Sterimol/L: 12.673 
 
 Surface and Volume Properties
  Accessible surface: 411.489  Positive charged surface: 213.672  Negative charged surface: 197.817  Volume: 197
  Hydrophobic surface: 285.861  Hydrophilic surface: 125.628
 
 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.