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CHEMBRIDGE-ZINC00693997

 MMsINC code: MMs00640865
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccc(cc3)C)ccc2nc1SCC(=O)N1CCCC1
InChI:   InChI=1/C21H21N3O2S2/c1-14-4-6-15(7-5-14)20(26)22-16-8-9-17-18(12-16)28-21(23-17)27-13-19(25)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -6.756  SlogP: 4.57152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00828796  Sterimol/B1: 2.79687  Sterimol/B2: 2.97063  Sterimol/B3: 3.72171
  Sterimol/B4: 5.21672  Sterimol/L: 23.715 
 
 Surface and Volume Properties
  Accessible surface: 710.748  Positive charged surface: 418.755  Negative charged surface: 291.993  Volume: 380.375
  Hydrophobic surface: 580.595  Hydrophilic surface: 130.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.