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CHEMBRIDGE-ZINC01471285

 MMsINC code: MMs00694461
Type: Neutral
Formula: C22H25N3OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)c2ccc(cc2)C2CCCCC2)n1CC
InChI:   InChI=1/C22H25N3OS2/c1-2-25-21(20-9-6-14-27-20)23-24-22(25)28-15-19(26)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h6,9-14,16H,2-5,7-8,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.594 g/mol  logS: -9.18318  SlogP: 6.3156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023329  Sterimol/B1: 2.82458  Sterimol/B2: 2.8859  Sterimol/B3: 4.57274
  Sterimol/B4: 7.55001  Sterimol/L: 22.0024 
 
 Surface and Volume Properties
  Accessible surface: 692.717  Positive charged surface: 420.386  Negative charged surface: 272.331  Volume: 397.375
  Hydrophobic surface: 573.882  Hydrophilic surface: 118.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.