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ASINEX-ZINC00093981

 MMsINC code: MMs00073738
Type: Neutral
Formula: C12H15N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C12H15N3O4S2/c1-3-7(2)10(12(16)17)15-21(18,19)9-6-4-5-8-11(9)14-20-13-8/h4-7,10,15H,3H2,1-2H3,(H,16,17)/t7-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.401 g/mol  logS: -2.97442  SlogP: 1.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157059  Sterimol/B1: 3.62323  Sterimol/B2: 4.28158  Sterimol/B3: 4.71461
  Sterimol/B4: 5.38079  Sterimol/L: 13.735 
 
 Surface and Volume Properties
  Accessible surface: 494.547  Positive charged surface: 292.087  Negative charged surface: 202.46  Volume: 270.125
  Hydrophobic surface: 235.338  Hydrophilic surface: 259.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00073739
ASINEX-ZINC00093981