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IBS-ZINC02411244

 MMsINC code: MMs01855285
Type: Neutral
Formula: C16H21N3O4S2
SMILES:   s1c2cc(S(=O)(=O)N3CCOCC3)ccc2nc1NC(=O)CC(C)C
InChI:   InChI=1/C16H21N3O4S2/c1-11(2)9-15(20)18-16-17-13-4-3-12(10-14(13)24-16)25(21,22)19-5-7-23-8-6-19/h3-4,10-11H,5-9H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.493 g/mol  logS: -4.31843  SlogP: 2.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417563  Sterimol/B1: 3.45048  Sterimol/B2: 3.73996  Sterimol/B3: 4.36668
  Sterimol/B4: 4.78658  Sterimol/L: 19.0422 
 
 Surface and Volume Properties
  Accessible surface: 617.876  Positive charged surface: 408.378  Negative charged surface: 209.497  Volume: 337.375
  Hydrophobic surface: 444.569  Hydrophilic surface: 173.307
 
 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.