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ASINEX-ZINC00138381

 MMsINC code: MMs00081301
Type: Neutral
Formula: C14H12N4O3S
SMILES:   s1c(nnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)C
InChI:   InChI=1/C14H12N4O3S/c1-7(11(19)15-14-17-16-8(2)22-14)18-12(20)9-5-3-4-6-10(9)13(18)21/h3-7H,1-2H3,(H,15,17,19)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.341 g/mol  logS: -4.18887  SlogP: 1.46972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646497  Sterimol/B1: 2.52459  Sterimol/B2: 3.59762  Sterimol/B3: 3.78935
  Sterimol/B4: 6.19813  Sterimol/L: 16.9373 
 
 Surface and Volume Properties
  Accessible surface: 528.833  Positive charged surface: 266  Negative charged surface: 262.833  Volume: 269.25
  Hydrophobic surface: 360.475  Hydrophilic surface: 168.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.