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CHEMBLOCK-ZINC02811366

 MMsINC code: MMs00533660
Type: Neutral
Formula: C21H24N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N2CCCC2)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C21H24N2O2S/c1-14-7-6-8-15(13-14)19(24)22-20-18(21(25)23-11-4-5-12-23)16-9-2-3-10-17(16)26-20/h6-8,13H,2-5,9-12H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.47513  SlogP: 4.42356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665735  Sterimol/B1: 3.59797  Sterimol/B2: 3.85104  Sterimol/B3: 4.60138
  Sterimol/B4: 8.46494  Sterimol/L: 16.8463 
 
 Surface and Volume Properties
  Accessible surface: 630.202  Positive charged surface: 418.691  Negative charged surface: 211.511  Volume: 359.125
  Hydrophobic surface: 574.547  Hydrophilic surface: 55.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.