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NCID-ZINC01712052

 MMsINC code: MMs02338887
Type: Neutral
Formula: C13H12O2S2
SMILES:   S(=O)(=O)(CSc1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12O2S2/c14-17(15,13-9-5-2-6-10-13)11-16-12-7-3-1-4-8-12/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -4.04681  SlogP: 3.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075321  Sterimol/B1: 2.55807  Sterimol/B2: 4.0143  Sterimol/B3: 4.48107
  Sterimol/B4: 4.89255  Sterimol/L: 13.7804 
 
 Surface and Volume Properties
  Accessible surface: 455.604  Positive charged surface: 218.552  Negative charged surface: 237.052  Volume: 235.75
  Hydrophobic surface: 378.079  Hydrophilic surface: 77.525
 
 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.