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PUBCHEM-ZINC04820899

 MMsINC code: MMs03174997
Type: Neutral
Formula: C14H14N4O3S
SMILES:   S(=O)(=O)(n1nc(nc1NCc1ccccc1)-c1occc1)C
InChI:   InChI=1/C14H14N4O3S/c1-22(19,20)18-14(15-10-11-6-3-2-4-7-11)16-13(17-18)12-8-5-9-21-12/h2-9H,10H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -4.51969  SlogP: 2.2243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726836  Sterimol/B1: 2.45956  Sterimol/B2: 2.90987  Sterimol/B3: 4.22538
  Sterimol/B4: 8.49  Sterimol/L: 16.8731 
 
 Surface and Volume Properties
  Accessible surface: 565.682  Positive charged surface: 290.371  Negative charged surface: 275.31  Volume: 281.375
  Hydrophobic surface: 440.387  Hydrophilic surface: 125.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.