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PUBCHEM-ZINC00416473

 MMsINC code: MMs02679453
Type: Neutral
Formula: C15H15N5O3S
SMILES:   S(=O)(=O)(NCc1ccc(OC)cc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C15H15N5O3S/c1-23-14-6-2-12(3-7-14)10-17-24(21,22)15-8-4-13(5-9-15)20-11-16-18-19-20/h2-9,11,17H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.383 g/mol  logS: -2.70959  SlogP: 1.4158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631602  Sterimol/B1: 3.2723  Sterimol/B2: 3.51974  Sterimol/B3: 3.88286
  Sterimol/B4: 5.78389  Sterimol/L: 18.781 
 
 Surface and Volume Properties
  Accessible surface: 579.74  Positive charged surface: 301.272  Negative charged surface: 244.154  Volume: 299
  Hydrophobic surface: 435.69  Hydrophilic surface: 144.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.