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PUBCHEM-ZINC04825809

 MMsINC code: MMs03176030
Type: Neutral
Formula: C20H18N4O3S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C20H18N4O3S/c1-2-17(25)22-14-9-7-13(8-10-14)18(26)23-16-6-4-3-5-15(16)19(27)24-20-21-11-12-28-20/h3-12H,2H2,1H3,(H,22,25)(H,23,26)(H,21,24,27)

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Potential Energy
Epot(MMFF94)=105.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -5.20745  SlogP: 3.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272367  Sterimol/B1: 2.44435  Sterimol/B2: 4.25273  Sterimol/B3: 5.83965
  Sterimol/B4: 7.61966  Sterimol/L: 17.6442 
 
 Surface and Volume Properties
  Accessible surface: 663.615  Positive charged surface: 390.945  Negative charged surface: 272.671  Volume: 355.5
  Hydrophobic surface: 508.964  Hydrophilic surface: 154.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.