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ENAMINE-ZINC00755258

 MMsINC code: MMs01235665
Type: Neutral
Formula: C20H20N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)-c1ccncc1
InChI:   InChI=1/C20H20N4O3S2/c25-19(23-20-22-18(14-28-20)15-8-10-21-11-9-15)16-4-6-17(7-5-16)29(26,27)24-12-2-1-3-13-24/h4-11,14H,1-3,12-13H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -4.63099  SlogP: 3.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292214  Sterimol/B1: 2.46615  Sterimol/B2: 3.91027  Sterimol/B3: 4.21702
  Sterimol/B4: 7.29511  Sterimol/L: 21.5053 
 
 Surface and Volume Properties
  Accessible surface: 669.024  Positive charged surface: 409.472  Negative charged surface: 259.552  Volume: 377.125
  Hydrophobic surface: 541.857  Hydrophilic surface: 127.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.