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ENAMINE-ZINC02625647

 MMsINC code: MMs01258526
Type: Neutral
Formula: C21H19N5O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChI:   InChI=1/C21H19N5O4S/c27-19-3-1-14-26(19)17-8-4-15(5-9-17)20(28)24-16-6-10-18(11-7-16)31(29,30)25-21-22-12-2-13-23-21/h2,4-13H,1,3,14H2,(H,24,28)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.48 g/mol  logS: -4.84994  SlogP: 2.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197603  Sterimol/B1: 2.55402  Sterimol/B2: 2.89328  Sterimol/B3: 4.01086
  Sterimol/B4: 8.14597  Sterimol/L: 19.7684 
 
 Surface and Volume Properties
  Accessible surface: 683.987  Positive charged surface: 412.832  Negative charged surface: 271.155  Volume: 381.75
  Hydrophobic surface: 496.337  Hydrophilic surface: 187.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.