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ASINEX-ZINC00053286

 MMsINC code: MMs00065788
Type: Neutral
Formula: C13H12N4O2S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(cc1)C)c1[nH]ncn1
InChI:   InChI=1/C13H12N4O2S/c1-8-2-4-9(5-3-8)17-11(18)6-10(12(17)19)20-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.331 g/mol  logS: -4.38895  SlogP: 1.53732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961021  Sterimol/B1: 3.31025  Sterimol/B2: 3.5333  Sterimol/B3: 3.83559
  Sterimol/B4: 6.19211  Sterimol/L: 14.407 
 
 Surface and Volume Properties
  Accessible surface: 498.444  Positive charged surface: 292.062  Negative charged surface: 206.381  Volume: 253.25
  Hydrophobic surface: 290.76  Hydrophilic surface: 207.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.