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NIH-ZINC00617986

 MMsINC code: MMs02522098
Type: Neutral
Formula: C14H14O4S
SMILES:   S(=O)(=O)(CC(OCC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H14O4S/c1-2-18-14(15)10-19(16,17)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,2,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -4.13883  SlogP: 2.1766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542464  Sterimol/B1: 2.27942  Sterimol/B2: 3.5321  Sterimol/B3: 4.80126
  Sterimol/B4: 5.29722  Sterimol/L: 17.0175 
 
 Surface and Volume Properties
  Accessible surface: 506.398  Positive charged surface: 276.614  Negative charged surface: 219.427  Volume: 252
  Hydrophobic surface: 390.485  Hydrophilic surface: 115.913
 
 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.