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IBS-ZINC05244919

 MMsINC code: MMs01933660
Type: Neutral
Formula: C18H16N4O2S
SMILES:   S(Cc1n2N=C(c3c(-c2nn1)cccc3)c1ccc(O)cc1)CCO
InChI:   InChI=1/C18H16N4O2S/c23-9-10-25-11-16-19-20-18-15-4-2-1-3-14(15)17(21-22(16)18)12-5-7-13(24)8-6-12/h1-8,23-24H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -5.22416  SlogP: 2.7567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463104  Sterimol/B1: 2.318  Sterimol/B2: 4.01168  Sterimol/B3: 4.04988
  Sterimol/B4: 9.09392  Sterimol/L: 15.9904 
 
 Surface and Volume Properties
  Accessible surface: 606.758  Positive charged surface: 363.019  Negative charged surface: 243.738  Volume: 320.125
  Hydrophobic surface: 414.343  Hydrophilic surface: 192.415
 
 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.