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NCID-ZINC00400085

 MMsINC code: MMs02216221
Type: Neutral
Formula: C12H8O2S2
SMILES:   S1(=O)c2c(S(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C12H8O2S2/c13-15-9-5-1-2-6-10(9)16(14)12-8-4-3-7-11(12)15/h1-8H/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -3.96744  SlogP: 2.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677321  Sterimol/B1: 2.10058  Sterimol/B2: 3.24494  Sterimol/B3: 4.33677
  Sterimol/B4: 4.62716  Sterimol/L: 12.1448 
 
 Surface and Volume Properties
  Accessible surface: 405.821  Positive charged surface: 202.393  Negative charged surface: 203.428  Volume: 206.375
  Hydrophobic surface: 317.87  Hydrophilic surface: 87.951
 
 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.