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PUBCHEM-ZINC02872675

 MMsINC code: MMs02949398
Type: Neutral
Formula: C18H17N3O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2c3CCCCc3sc2)cc1
InChI:   InChI=1/C18H17N3O3S3/c22-17(15-11-26-16-4-2-1-3-14(15)16)20-12-5-7-13(8-6-12)27(23,24)21-18-19-9-10-25-18/h5-11H,1-4H2,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -5.23064  SlogP: 4.13644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347172  Sterimol/B1: 3.24262  Sterimol/B2: 3.89722  Sterimol/B3: 4.30843
  Sterimol/B4: 6.10649  Sterimol/L: 18.5075 
 
 Surface and Volume Properties
  Accessible surface: 625.023  Positive charged surface: 349.715  Negative charged surface: 275.308  Volume: 349.625
  Hydrophobic surface: 483.929  Hydrophilic surface: 141.094
 
 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.