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IBS-ZINC01473683

 MMsINC code: MMs01770391
Type: Neutral
Formula: C20H16N4OS
SMILES:   Sc1nnc(n1\N=C\c1c2c(ccc1O)cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C20H16N4OS/c1-13-6-8-15(9-7-13)19-22-23-20(26)24(19)21-12-17-16-5-3-2-4-14(16)10-11-18(17)25/h2-12,25H,1H3,(H,23,26)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.441 g/mol  logS: -8.17976  SlogP: 4.28322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209337  Sterimol/B1: 2.10837  Sterimol/B2: 4.7955  Sterimol/B3: 5.25305
  Sterimol/B4: 10.592  Sterimol/L: 14.0203 
 
 Surface and Volume Properties
  Accessible surface: 609.913  Positive charged surface: 300.989  Negative charged surface: 299.161  Volume: 336.25
  Hydrophobic surface: 469.826  Hydrophilic surface: 140.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.