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ASINEX-ZINC00414671

MMsINC code: MMs00130623

Type: Neutral
Formula: C15H15N5O3S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(-n2nnnc2)cc1)c1ccc(cc1)C
InChI:   InChI=1/C15H15N5O3S/c1-11-3-6-13(7-4-11)24(21,22)17-12-5-8-14(15(9-12)23-2)20-10-16-18-19-20/h3-10,17H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.383 g/mol  logS: -3.23947  SlogP: 1.78012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278943  Sterimol/B1: 2.31276  Sterimol/B2: 4.45729  Sterimol/B3: 5.23457
  Sterimol/B4: 8.05882  Sterimol/L: 14.0123 
 
 Surface and Volume Properties
  Accessible surface: 560.149  Positive charged surface: 305.26  Negative charged surface: 220.651  Volume: 297.125
  Hydrophobic surface: 433.36  Hydrophilic surface: 126.789
 
 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.