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IBS-ZINC01025136

 MMsINC code: MMs01760416
Type: Neutral
Formula: C18H21NO4S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO4S2/c1-3-23-18(20)16-14-6-4-5-7-15(14)24-17(16)19-25(21,22)13-10-8-12(2)9-11-13/h8-11,19H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.501 g/mol  logS: -5.2834  SlogP: 3.91276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194346  Sterimol/B1: 2.39324  Sterimol/B2: 2.59869  Sterimol/B3: 6.85478
  Sterimol/B4: 10.374  Sterimol/L: 13.8862 
 
 Surface and Volume Properties
  Accessible surface: 622.231  Positive charged surface: 382.505  Negative charged surface: 239.727  Volume: 340.25
  Hydrophobic surface: 493.016  Hydrophilic surface: 129.215
 
 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.