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CHEMDIV-ZINC00428075

 MMsINC code: MMs00852543
Type: Neutral
Formula: C17H16O3S2
SMILES:   s1cccc1C1CC(=CC(=O)C1C(OCC)=O)c1sccc1
InChI:   InChI=1/C17H16O3S2/c1-2-20-17(19)16-12(15-6-4-8-22-15)9-11(10-13(16)18)14-5-3-7-21-14/h3-8,10,12,16H,2,9H2,1H3/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -4.04509  SlogP: 4.1289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133508  Sterimol/B1: 2.59482  Sterimol/B2: 2.8545  Sterimol/B3: 5.37557
  Sterimol/B4: 7.66884  Sterimol/L: 14.7118 
 
 Surface and Volume Properties
  Accessible surface: 540.591  Positive charged surface: 281.698  Negative charged surface: 258.892  Volume: 300.5
  Hydrophobic surface: 454.081  Hydrophilic surface: 86.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.