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PUBCHEM-ZINC05852329

 MMsINC code: MMs03417531
Type: Neutral
Formula: C13H12N4O3S
SMILES:   S(=O)(=O)(N1c2ncccc2C(=O)N(c2cccnc12)C)C
InChI:   InChI=1/C13H12N4O3S/c1-16-10-6-4-8-15-12(10)17(21(2,19)20)11-9(13(16)18)5-3-7-14-11/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.33 g/mol  logS: -1.44704  SlogP: 1.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274244  Sterimol/B1: 2.88277  Sterimol/B2: 3.04379  Sterimol/B3: 4.88481
  Sterimol/B4: 7.45759  Sterimol/L: 11.3977 
 
 Surface and Volume Properties
  Accessible surface: 474.876  Positive charged surface: 297.196  Negative charged surface: 177.681  Volume: 255.5
  Hydrophobic surface: 374.779  Hydrophilic surface: 100.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.