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ENAMINE-ZINC06558472

 MMsINC code: MMs01673595
Type: Neutral
Formula: C21H21N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)ccc2nc1C
InChI:   InChI=1/C21H21N3O2S2/c1-14-22-17-9-8-15(12-19(17)28-14)23-21(26)16-6-2-3-7-18(16)27-13-20(25)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -5.67263  SlogP: 4.57152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155319  Sterimol/B1: 2.40551  Sterimol/B2: 2.87843  Sterimol/B3: 3.35655
  Sterimol/B4: 11.2048  Sterimol/L: 19.2787 
 
 Surface and Volume Properties
  Accessible surface: 692.342  Positive charged surface: 424.063  Negative charged surface: 268.279  Volume: 379.125
  Hydrophobic surface: 587.57  Hydrophilic surface: 104.772
 
 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.