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ENAMINE-ZINC03358081

 MMsINC code: MMs01394125
Type: Neutral
Formula: C20H18N6O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2n[nH]c3c2cccc3)cc1
InChI:   InChI=1/C20H18N6O3S/c1-12-11-18(22-13(2)21-12)26-30(28,29)15-9-7-14(8-10-15)23-20(27)19-16-5-3-4-6-17(16)24-25-19/h3-11H,1-2H3,(H,23,27)(H,24,25)(H,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.469 g/mol  logS: -4.97215  SlogP: 3.02284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067212  Sterimol/B1: 2.34902  Sterimol/B2: 2.41661  Sterimol/B3: 6.15283
  Sterimol/B4: 8.77803  Sterimol/L: 17.6541 
 
 Surface and Volume Properties
  Accessible surface: 666.231  Positive charged surface: 367.513  Negative charged surface: 293.299  Volume: 368.25
  Hydrophobic surface: 457.98  Hydrophilic surface: 208.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.