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ASINEX-ZINC00310252

 MMsINC code: MMs00115925
Type: Neutral
Formula: C15H15N5O2S
SMILES:   S(=O)(=O)(Nc1nc(n(n1)-c1ccccc1)N)c1ccc(cc1)C
InChI:   InChI=1/C15H15N5O2S/c1-11-7-9-13(10-8-11)23(21,22)19-15-17-14(16)20(18-15)12-5-3-2-4-6-12/h2-10H,1H3,(H3,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.384 g/mol  logS: -4.76137  SlogP: 1.95872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110502  Sterimol/B1: 2.2987  Sterimol/B2: 2.82222  Sterimol/B3: 5.12102
  Sterimol/B4: 8.10014  Sterimol/L: 15.3855 
 
 Surface and Volume Properties
  Accessible surface: 552.138  Positive charged surface: 294.34  Negative charged surface: 257.798  Volume: 290.5
  Hydrophobic surface: 379.076  Hydrophilic surface: 173.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.