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CHEMDIV-ZINC02937381

 MMsINC code: MMs00894050
Type: Neutral
Formula: C20H22N4O4S
SMILES:   s1c2N=CN(CC(=O)NCCC)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C20H22N4O4S/c1-4-9-21-15(25)10-24-11-22-19-16(20(24)27)12(2)17(29-19)18(26)23-13-7-5-6-8-14(13)28-3/h5-8,11H,4,9-10H2,1-3H3,(H,21,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=81.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -4.98206  SlogP: 2.95922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02469  Sterimol/B1: 2.41087  Sterimol/B2: 3.88797  Sterimol/B3: 4.86292
  Sterimol/B4: 6.06981  Sterimol/L: 22.1383 
 
 Surface and Volume Properties
  Accessible surface: 696.854  Positive charged surface: 464.432  Negative charged surface: 232.423  Volume: 378.25
  Hydrophobic surface: 534.193  Hydrophilic surface: 162.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.