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IBS-ZINC04981083

 MMsINC code: MMs01910038
Type: Tautomer
Formula: C20H24N4O3S
SMILES:   s1c(/C(/O)=C/2\C(N(CCCN(C)C)C(=O)C\2=O)c2cccnc2)c(nc1C)C
InChI:   InChI=1/C20H24N4O3S/c1-12-19(28-13(2)22-12)17(25)15-16(14-7-5-8-21-11-14)24(20(27)18(15)26)10-6-9-23(3)4/h5,7-8,11,16,25H,6,9-10H2,1-4H3/b17-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -2.03235  SlogP: 2.62384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0611572  Sterimol/B1: 3.71267  Sterimol/B2: 3.90487  Sterimol/B3: 5.68451
  Sterimol/B4: 6.92282  Sterimol/L: 18.1044 
 
 Surface and Volume Properties
  Accessible surface: 658.66  Positive charged surface: 455.726  Negative charged surface: 202.934  Volume: 376.625
  Hydrophobic surface: 543.575  Hydrophilic surface: 115.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01910036
IBS-ZINC04981083