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PUBCHEM-ZINC00603011

 MMsINC code: MMs02711532
Type: Neutral
Formula: C18H22N6O3S
SMILES:   S(=O)(=O)(N)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChI:   InChI=1/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.479 g/mol  logS: -6.45662  SlogP: 2.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708761  Sterimol/B1: 2.70224  Sterimol/B2: 3.86167  Sterimol/B3: 6.38894
  Sterimol/B4: 7.54728  Sterimol/L: 13.9204 
 
 Surface and Volume Properties
  Accessible surface: 636.438  Positive charged surface: 445.506  Negative charged surface: 190.932  Volume: 353.75
  Hydrophobic surface: 396.268  Hydrophilic surface: 240.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02711533
PUBCHEM-ZINC00603011