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ASINEX-ZINC04973537

 MMsINC code: MMs00419040
Type: Neutral
Formula: C18H21N3O3S2
SMILES:   S(C)c1ccc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2cccnc2)cc1
InChI:   InChI=1/C18H21N3O3S2/c1-25-16-4-6-17(7-5-16)26(23,24)21-11-8-14(9-12-21)18(22)20-15-3-2-10-19-13-15/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=70.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -3.36699  SlogP: 2.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519804  Sterimol/B1: 2.22967  Sterimol/B2: 3.18973  Sterimol/B3: 4.89966
  Sterimol/B4: 6.08413  Sterimol/L: 21.2176 
 
 Surface and Volume Properties
  Accessible surface: 628.117  Positive charged surface: 388.244  Negative charged surface: 239.873  Volume: 350.625
  Hydrophobic surface: 482.498  Hydrophilic surface: 145.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.