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CHEMBRIDGE-ZINC00028868

 MMsINC code: MMs00583373
Type: Neutral
Formula: C13H10N4O3S
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1O)-c1occc1
InChI:   InChI=1/C13H10N4O3S/c18-9-4-3-8(10(19)6-9)7-14-17-12(15-16-13(17)21)11-2-1-5-20-11/h1-7,18-19H,(H,16,21)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.314 g/mol  logS: -5.03346  SlogP: 2.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120461  Sterimol/B1: 2.35454  Sterimol/B2: 3.7257  Sterimol/B3: 3.98252
  Sterimol/B4: 9.20986  Sterimol/L: 13.9696 
 
 Surface and Volume Properties
  Accessible surface: 517.479  Positive charged surface: 262.107  Negative charged surface: 255.372  Volume: 260.375
  Hydrophobic surface: 324.053  Hydrophilic surface: 193.426
 
 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.