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NCID-ZINC05940599

 MMsINC code: MMs02512254
Type: Neutral
Formula: C16H14O3S2
SMILES:   S(=O)(=O)(\C=C\C=C\S(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14O3S2/c17-20(15-9-3-1-4-10-15)13-7-8-14-21(18,19)16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -4.15522  SlogP: 3.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495136  Sterimol/B1: 3.43435  Sterimol/B2: 3.65632  Sterimol/B3: 4.90924
  Sterimol/B4: 5.35654  Sterimol/L: 17.463 
 
 Surface and Volume Properties
  Accessible surface: 568.924  Positive charged surface: 267.848  Negative charged surface: 301.077  Volume: 286.375
  Hydrophobic surface: 462.711  Hydrophilic surface: 106.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.