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PUBCHEM-ZINC02846609

 MMsINC code: MMs02936673
Type: Neutral
Formula: C18H17N3O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(cc2)C)cc1
InChI:   InChI=1/C18H17N3O3S3/c1-13-2-6-15(7-3-13)26-12-17(22)20-14-4-8-16(9-5-14)27(23,24)21-18-19-10-11-25-18/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -6.00984  SlogP: 3.98312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202258  Sterimol/B1: 3.24549  Sterimol/B2: 3.80735  Sterimol/B3: 4.08225
  Sterimol/B4: 6.15324  Sterimol/L: 20.6908 
 
 Surface and Volume Properties
  Accessible surface: 664.656  Positive charged surface: 350.882  Negative charged surface: 313.774  Volume: 357.375
  Hydrophobic surface: 472.334  Hydrophilic surface: 192.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.