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ASINEX-ZINC05027111

MMsINC code: MMs00438473

Type: Neutral
Formula: C11H12N4O2S2
SMILES:   s1cc(nc1NC(=O)CSC=1NC(=O)C=C(N=1)C)C
InChI:   InChI=1/C11H12N4O2S2/c1-6-3-8(16)14-10(12-6)19-5-9(17)15-11-13-7(2)4-18-11/h3-4H,5H2,1-2H3,(H,12,14,16)(H,13,15,17)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.375 g/mol  logS: -3.80179  SlogP: 1.51282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726957  Sterimol/B1: 1.969  Sterimol/B2: 2.37603  Sterimol/B3: 2.51286
  Sterimol/B4: 6.48418  Sterimol/L: 17.2035 
 
 Surface and Volume Properties
  Accessible surface: 516.693  Positive charged surface: 290.342  Negative charged surface: 226.351  Volume: 252.625
  Hydrophobic surface: 323.065  Hydrophilic surface: 193.628
 
 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.