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IBS-ZINC00551029

 MMsINC code: MMs01754100
Type: Neutral
Formula: C13H10N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)-c1occc1
InChI:   InChI=1/C13H10N4O2S/c18-10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)20)11-6-3-7-19-11/h1-8,18H,(H,16,20)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -5.39541  SlogP: 2.4146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127104  Sterimol/B1: 2.71928  Sterimol/B2: 4.47531  Sterimol/B3: 4.98829
  Sterimol/B4: 7.08097  Sterimol/L: 13.3651 
 
 Surface and Volume Properties
  Accessible surface: 504.915  Positive charged surface: 245.889  Negative charged surface: 259.025  Volume: 253.875
  Hydrophobic surface: 357.499  Hydrophilic surface: 147.416
 
 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.