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NCID-ZINC05217872

 MMsINC code: MMs02450135
Type: Neutral
Formula: C16H16O2S2
SMILES:   S(=O)(C\C=C/CS(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16O2S2/c17-19(15-9-3-1-4-10-15)13-7-8-14-20(18)16-11-5-2-6-12-16/h1-12H,13-14H2/b8-7-/t19-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -4.26538  SlogP: 3.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656116  Sterimol/B1: 2.67441  Sterimol/B2: 3.04306  Sterimol/B3: 3.99174
  Sterimol/B4: 7.86956  Sterimol/L: 14.718 
 
 Surface and Volume Properties
  Accessible surface: 543.629  Positive charged surface: 312.395  Negative charged surface: 231.234  Volume: 287
  Hydrophobic surface: 433.397  Hydrophilic surface: 110.232
 
 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.