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TIMTEC-ZINC01089897

 MMsINC code: MMs03947125
Type: Neutral
Formula: C20H17N5O5S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1OC)c1ccc(\N=C/2\c3c(NC\2=O)cccc3)cc1
InChI:   InChI=1/C20H17N5O5S/c1-29-17-18(21-11-22-20(17)30-2)25-31(27,28)13-9-7-12(8-10-13)23-16-14-5-3-4-6-15(14)24-19(16)26/h3-11H,1-2H3,(H,21,22,25)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.452 g/mol  logS: -5.24733  SlogP: 2.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994903  Sterimol/B1: 2.11866  Sterimol/B2: 5.10953  Sterimol/B3: 6.23643
  Sterimol/B4: 6.62103  Sterimol/L: 18.4249 
 
 Surface and Volume Properties
  Accessible surface: 671.769  Positive charged surface: 444.385  Negative charged surface: 227.385  Volume: 372.5
  Hydrophobic surface: 461.178  Hydrophilic surface: 210.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.