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PUBCHEM-ZINC02810807

 MMsINC code: MMs02931509
Type: Neutral
Formula: C19H21NO4S2
SMILES:   S(Oc1ccc(cc1)C(=S)N1CCC(O)CC1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H21NO4S2/c1-14-2-8-18(9-3-14)26(22,23)24-17-6-4-15(5-7-17)19(25)20-12-10-16(21)11-13-20/h2-9,16,21H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.512 g/mol  logS: -5.81801  SlogP: 2.89492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745973  Sterimol/B1: 2.00143  Sterimol/B2: 2.8514  Sterimol/B3: 4.34181
  Sterimol/B4: 9.28184  Sterimol/L: 14.9093 
 
 Surface and Volume Properties
  Accessible surface: 600.96  Positive charged surface: 327.307  Negative charged surface: 273.653  Volume: 349.375
  Hydrophobic surface: 422.299  Hydrophilic surface: 178.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.