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CHEMDIV-ZINC00646339

 MMsINC code: MMs00856439
Type: Neutral
Formula: C20H22N4O4S
SMILES:   s1c2CC(CCc2c2c1N=NN(CC(=O)Nc1cc(OC)ccc1OC)C2=O)C
InChI:   InChI=1/C20H22N4O4S/c1-11-4-6-13-16(8-11)29-19-18(13)20(26)24(23-22-19)10-17(25)21-14-9-12(27-2)5-7-15(14)28-3/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,21,25)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -5.42095  SlogP: 3.98324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102972  Sterimol/B1: 2.56037  Sterimol/B2: 5.46289  Sterimol/B3: 6.19933
  Sterimol/B4: 7.29894  Sterimol/L: 17.7487 
 
 Surface and Volume Properties
  Accessible surface: 680.204  Positive charged surface: 466.126  Negative charged surface: 214.078  Volume: 372.5
  Hydrophobic surface: 573.562  Hydrophilic surface: 106.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.