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CHEMBRIDGE-ZINC04537743

 MMsINC code: MMs00770836
Type: Neutral
Formula: C14H12N4OS
SMILES:   S(CC(=O)C)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C14H12N4OS/c1-10(19)8-20-14-12-7-17-18(13(12)15-9-16-14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.343 g/mol  logS: -4.7242  SlogP: 2.4966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0142548  Sterimol/B1: 2.53431  Sterimol/B2: 2.72694  Sterimol/B3: 4.07685
  Sterimol/B4: 4.72216  Sterimol/L: 17.6032 
 
 Surface and Volume Properties
  Accessible surface: 514.455  Positive charged surface: 313.393  Negative charged surface: 195.171  Volume: 259.5
  Hydrophobic surface: 383.8  Hydrophilic surface: 130.655
 
 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.