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CHEMBRIDGE-ZINC04865729

 MMsINC code: MMs00804947
Type: Neutral
Formula: C14H12N4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(OC)cc1)-c1occc1
InChI:   InChI=1/C14H12N4O2S/c1-19-11-6-4-10(5-7-11)9-15-18-13(16-17-14(18)21)12-3-2-8-20-12/h2-9H,1H3,(H,17,21)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -5.80774  SlogP: 2.7176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890211  Sterimol/B1: 2.31073  Sterimol/B2: 4.57064  Sterimol/B3: 4.95928
  Sterimol/B4: 7.15882  Sterimol/L: 15.1519 
 
 Surface and Volume Properties
  Accessible surface: 545.153  Positive charged surface: 292.441  Negative charged surface: 252.712  Volume: 272.875
  Hydrophobic surface: 415.891  Hydrophilic surface: 129.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.