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PUBCHEM-ZINC02081565

 MMsINC code: MMs02870730
Type: Neutral
Formula: C19H23NO4S2
SMILES:   s1c2c(CCCC2)c(C(OCCC)=O)c1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H23NO4S2/c1-3-12-24-19(21)17-15-6-4-5-7-16(15)25-18(17)20-26(22,23)14-10-8-13(2)9-11-14/h8-11,20H,3-7,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.528 g/mol  logS: -5.48517  SlogP: 4.30286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182034  Sterimol/B1: 2.13349  Sterimol/B2: 3.30441  Sterimol/B3: 6.19462
  Sterimol/B4: 10.8541  Sterimol/L: 15.4975 
 
 Surface and Volume Properties
  Accessible surface: 653.848  Positive charged surface: 409.454  Negative charged surface: 244.395  Volume: 354
  Hydrophobic surface: 524.681  Hydrophilic surface: 129.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.