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ENAMINE-ZINC00754371

 MMsINC code: MMs01235636
Type: Neutral
Formula: C18H16N4O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCO)c1N)cccc3)c1ccccc1
InChI:   InChI=1/C18H16N4O3S/c19-17-16(26(24,25)12-6-2-1-3-7-12)15-18(22(17)10-11-23)21-14-9-5-4-8-13(14)20-15/h1-9,23H,10-11,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -4.34056  SlogP: 2.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995896  Sterimol/B1: 2.21632  Sterimol/B2: 5.14335  Sterimol/B3: 5.65684
  Sterimol/B4: 8.03219  Sterimol/L: 13.9815 
 
 Surface and Volume Properties
  Accessible surface: 581.53  Positive charged surface: 331.102  Negative charged surface: 250.428  Volume: 323.25
  Hydrophobic surface: 416.414  Hydrophilic surface: 165.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.