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ASINEX-ZINC00135793

 MMsINC code: MMs00081068
Type: Ionized
Formula: C16H13N4O2S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nnnn1Cc1ccccc1
InChI:   InChI=1/C16H14N4O2S/c21-15(22)14-8-6-13(7-9-14)11-23-16-17-18-19-20(16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -4.61826  SlogP: 1.91  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817662  Sterimol/B1: 2.49454  Sterimol/B2: 3.04903  Sterimol/B3: 3.89785
  Sterimol/B4: 8.20196  Sterimol/L: 15.3188 
 
 Surface and Volume Properties
  Accessible surface: 557.016  Positive charged surface: 261.209  Negative charged surface: 261.833  Volume: 294.5
  Hydrophobic surface: 393.122  Hydrophilic surface: 163.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00081067
ASINEX-ZINC00135793