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ASINEX-ZINC03629123

 MMsINC code: MMs00289208
Type: Neutral
Formula: C13H17N3O4S2
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)NCCCC(OCC)=O
InChI:   InChI=1/C13H17N3O4S2/c1-3-20-11(17)5-4-8-14-22(18,19)13-9(2)6-7-10-12(13)16-21-15-10/h6-7,14H,3-5,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.428 g/mol  logS: -2.71215  SlogP: 1.62132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760507  Sterimol/B1: 3.24626  Sterimol/B2: 4.85981  Sterimol/B3: 5.05396
  Sterimol/B4: 5.17083  Sterimol/L: 16.4018 
 
 Surface and Volume Properties
  Accessible surface: 567.125  Positive charged surface: 368.75  Negative charged surface: 198.375  Volume: 290.25
  Hydrophobic surface: 333.183  Hydrophilic surface: 233.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.