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PUBCHEM-ZINC06185142

 MMsINC code: MMs03586150
Type: Neutral
Formula: C14H14N4O3S
SMILES:   S(C)C=1NC(=O)C=C(N=1)C(=O)N\N=C(/C)\c1ccccc1O
InChI:   InChI=1/C14H14N4O3S/c1-8(9-5-3-4-6-11(9)19)17-18-13(21)10-7-12(20)16-14(15-10)22-2/h3-7,19H,1-2H3,(H,18,21)(H,15,16,20)/b17-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -4.13716  SlogP: 0.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886063  Sterimol/B1: 2.43234  Sterimol/B2: 3.24077  Sterimol/B3: 4.23296
  Sterimol/B4: 7.87736  Sterimol/L: 13.4325 
 
 Surface and Volume Properties
  Accessible surface: 515.78  Positive charged surface: 285.66  Negative charged surface: 230.12  Volume: 280.625
  Hydrophobic surface: 286.88  Hydrophilic surface: 228.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.