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ASINEX-ZINC01368354

 MMsINC code: MMs00249947
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1
InChI:   InChI=1/C17H21N3O3S2/c21-16(20-17-18-10-11-24-17)14-6-8-15(9-7-14)25(22,23)19-12-13-4-2-1-3-5-13/h6-11,13,19H,1-5,12H2,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.83859  SlogP: 3.254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423619  Sterimol/B1: 2.43979  Sterimol/B2: 3.70747  Sterimol/B3: 4.90167
  Sterimol/B4: 6.93394  Sterimol/L: 19.4907 
 
 Surface and Volume Properties
  Accessible surface: 621  Positive charged surface: 375.276  Negative charged surface: 245.724  Volume: 337.5
  Hydrophobic surface: 478.093  Hydrophilic surface: 142.907
 
 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.