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NIH-ZINC06505078

 MMsINC code: MMs02538383
Type: Neutral
Formula: C14H19N3O3S
SMILES:   S=C1N=C(NCCCOC)c2cc(OC)c(OC)cc2N1
InChI:   InChI=1/C14H19N3O3S/c1-18-6-4-5-15-13-9-7-11(19-2)12(20-3)8-10(9)16-14(21)17-13/h7-8H,4-6H2,1-3H3,(H2,15,16,17,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -3.7128  SlogP: 1.7869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137513  Sterimol/B1: 2.37756  Sterimol/B2: 2.38353  Sterimol/B3: 5.62772
  Sterimol/B4: 7.63889  Sterimol/L: 18.0858 
 
 Surface and Volume Properties
  Accessible surface: 585.228  Positive charged surface: 448.954  Negative charged surface: 136.274  Volume: 291.125
  Hydrophobic surface: 426.599  Hydrophilic surface: 158.629
 
 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.