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CHEMBRIDGE-ZINC00344577

 MMsINC code: MMs00608831
Type: Neutral
Formula: C15H12N4O2S
SMILES:   Sc1nnc(n1\N=C\c1cc(O)c(O)cc1)-c1ccccc1
InChI:   InChI=1/C15H12N4O2S/c20-12-7-6-10(8-13(12)21)9-16-19-14(17-18-15(19)22)11-4-2-1-3-5-11/h1-9,20-21H,(H,18,22)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -5.46601  SlogP: 2.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114285  Sterimol/B1: 2.55696  Sterimol/B2: 3.63575  Sterimol/B3: 4.05137
  Sterimol/B4: 9.84212  Sterimol/L: 13.8988 
 
 Surface and Volume Properties
  Accessible surface: 542.909  Positive charged surface: 275.758  Negative charged surface: 267.151  Volume: 276.875
  Hydrophobic surface: 332.687  Hydrophilic surface: 210.222
 
 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.