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IBS-ZINC05459992

 MMsINC code: MMs01950490
Type: Neutral
Formula: C18H14N6O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1O)-c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H14N6O2S/c25-13-7-6-12(16(26)8-13)10-19-24-17(22-23-18(24)27)15-9-14(20-21-15)11-4-2-1-3-5-11/h1-10,25-26H,(H,20,21)(H,23,27)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.416 g/mol  logS: -6.26603  SlogP: 2.9173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583317  Sterimol/B1: 3.70328  Sterimol/B2: 3.82084  Sterimol/B3: 3.89818
  Sterimol/B4: 8.31265  Sterimol/L: 17.4229 
 
 Surface and Volume Properties
  Accessible surface: 630.392  Positive charged surface: 313.235  Negative charged surface: 317.158  Volume: 334.5
  Hydrophobic surface: 399.36  Hydrophilic surface: 231.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.