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NCID-ZINC05847940

 MMsINC code: MMs02507133
Type: Neutral
Formula: C17H16O4S
SMILES:   S(C12C=CC(OC1=O)CC12CCOC1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H16O4S/c1-11-2-4-13(5-3-11)22-17-7-6-12(21-15(17)19)10-16(17)8-9-20-14(16)18/h2-7,12H,8-10H2,1H3/t12-,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.377 g/mol  logS: -4.68346  SlogP: 2.64452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929541  Sterimol/B1: 3.30467  Sterimol/B2: 4.40826  Sterimol/B3: 4.44848
  Sterimol/B4: 4.80895  Sterimol/L: 14.2191 
 
 Surface and Volume Properties
  Accessible surface: 492.699  Positive charged surface: 290.051  Negative charged surface: 202.647  Volume: 280
  Hydrophobic surface: 363.656  Hydrophilic surface: 129.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.