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PUBCHEM-ZINC02872584

 MMsINC code: MMs02949379
Type: Neutral
Formula: C18H17N3O3S3
SMILES:   s1c2CCCCc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C18H17N3O3S3/c22-17(16-11-12-3-1-2-4-15(12)26-16)20-13-5-7-14(8-6-13)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)=49.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -5.38356  SlogP: 4.13644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293633  Sterimol/B1: 2.86085  Sterimol/B2: 3.55244  Sterimol/B3: 3.85053
  Sterimol/B4: 6.69581  Sterimol/L: 18.9435 
 
 Surface and Volume Properties
  Accessible surface: 630.031  Positive charged surface: 361.373  Negative charged surface: 268.658  Volume: 349.875
  Hydrophobic surface: 477.816  Hydrophilic surface: 152.215
 
 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.