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NANOSIN-ZINC03899454

 MMsINC code: MMs02203631
Type: Neutral
Formula: C13H12O2S2
SMILES:   S(=O)(CS(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12O2S2/c14-16(12-7-3-1-4-8-12)11-17(15)13-9-5-2-6-10-13/h1-10H,11H2/t16-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -3.46506  SlogP: 2.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951549  Sterimol/B1: 2.15927  Sterimol/B2: 3.44405  Sterimol/B3: 4.2264
  Sterimol/B4: 4.94252  Sterimol/L: 14.2987 
 
 Surface and Volume Properties
  Accessible surface: 477.154  Positive charged surface: 261.381  Negative charged surface: 215.773  Volume: 236.75
  Hydrophobic surface: 386.624  Hydrophilic surface: 90.53
 
 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.