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IBS-ZINC01775536

 MMsINC code: MMs01774112
Type: Tautomer
Formula: C22H22N4O3S
SMILES:   s1c(/C(/O)=C/2\C(N(CCCn3ccnc3)C(=O)C\2=O)c2ccccc2)c(nc1C)C
InChI:   InChI=1/C22H22N4O3S/c1-14-21(30-15(2)24-14)19(27)17-18(16-7-4-3-5-8-16)26(22(29)20(17)28)11-6-10-25-12-9-23-13-25/h3-5,7-9,12-13,18,27H,6,10-11H2,1-2H3/b19-17+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -3.68517  SlogP: 3.83034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930519  Sterimol/B1: 3.84687  Sterimol/B2: 4.39902  Sterimol/B3: 5.86564
  Sterimol/B4: 7.01865  Sterimol/L: 18.0114 
 
 Surface and Volume Properties
  Accessible surface: 682.211  Positive charged surface: 423.506  Negative charged surface: 258.705  Volume: 391.75
  Hydrophobic surface: 549.292  Hydrophilic surface: 132.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01774109
IBS-ZINC01775536