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ENAMINE-ZINC02648235

 MMsINC code: MMs01273616
Type: Neutral
Formula: C21H28N4O3S2
SMILES:   s1cc(nc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)C
InChI:   InChI=1/C21H28N4O3S2/c1-16-15-29-21(22-16)23-20(26)18-14-17(30(27,28)25-12-6-3-7-13-25)8-9-19(18)24-10-4-2-5-11-24/h8-9,14-15H,2-7,10-13H2,1H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.612 g/mol  logS: -4.4889  SlogP: 3.86872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805298  Sterimol/B1: 1.969  Sterimol/B2: 4.09944  Sterimol/B3: 4.25215
  Sterimol/B4: 12.9098  Sterimol/L: 15.709 
 
 Surface and Volume Properties
  Accessible surface: 706.739  Positive charged surface: 478.289  Negative charged surface: 228.45  Volume: 410.625
  Hydrophobic surface: 591.798  Hydrophilic surface: 114.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.