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CHEMBRIDGE-ZINC00553219

 MMsINC code: MMs00632014
Type: Neutral
Formula: C13H12N4O2S
SMILES:   S1c2n(cnn2)C(=O)CC1C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C13H12N4O2S/c1-8-3-2-4-9(5-8)15-12(19)10-6-11(18)17-7-14-16-13(17)20-10/h2-5,7,10H,6H2,1H3,(H,15,19)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.331 g/mol  logS: -4.38895  SlogP: 1.72982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548726  Sterimol/B1: 2.42233  Sterimol/B2: 3.74751  Sterimol/B3: 4.09641
  Sterimol/B4: 5.8363  Sterimol/L: 15.9638 
 
 Surface and Volume Properties
  Accessible surface: 492.75  Positive charged surface: 261.536  Negative charged surface: 231.214  Volume: 252
  Hydrophobic surface: 316.623  Hydrophilic surface: 176.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.