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ENAMINE-ZINC03552579

 MMsINC code: MMs01504418
Type: Neutral
Formula: C22H20N4O4S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1cc(ccc1)C(OCC(=O)NCC)=O)cccc2
InChI:   InChI=1/C22H20N4O4S/c1-2-24-18(28)12-30-22(29)13-6-5-7-14(10-13)26-11-16(27)19(20(26)23)21-25-15-8-3-4-9-17(15)31-21/h3-10H,2,11-12,23H2,1H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.492 g/mol  logS: -5.2871  SlogP: 2.3058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042454  Sterimol/B1: 2.513  Sterimol/B2: 4.22986  Sterimol/B3: 4.80474
  Sterimol/B4: 6.33196  Sterimol/L: 24.7721 
 
 Surface and Volume Properties
  Accessible surface: 733.554  Positive charged surface: 449.964  Negative charged surface: 283.59  Volume: 394.125
  Hydrophobic surface: 504.058  Hydrophilic surface: 229.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.