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PUBCHEM-ZINC01854113

 MMsINC code: MMs02827386
Type: Tautomer
Formula: C17H18N4O2S
SMILES:   s1c(nnc1N1C(=O)/C(/N=C1C)=C\c1ccc(OC)cc1)CCC
InChI:   InChI=1/C17H18N4O2S/c1-4-5-15-19-20-17(24-15)21-11(2)18-14(16(21)22)10-12-6-8-13(23-3)9-7-12/h6-10H,4-5H2,1-3H3/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -5.1564  SlogP: 3.30527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144479  Sterimol/B1: 2.48421  Sterimol/B2: 3.37045  Sterimol/B3: 3.49211
  Sterimol/B4: 5.51899  Sterimol/L: 21.1784 
 
 Surface and Volume Properties
  Accessible surface: 610.154  Positive charged surface: 387.028  Negative charged surface: 223.126  Volume: 320.25
  Hydrophobic surface: 491.215  Hydrophilic surface: 118.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02827385
PUBCHEM-ZINC01854113