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ASINEX-ZINC04895562

 MMsINC code: MMs00397848
Type: Neutral
Formula: C19H25N3O4S2
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChI:   InChI=1/C19H25N3O4S2/c1-16-4-2-3-15-22(16)28(25,26)19-7-5-18(6-8-19)27(23,24)21-14-11-17-9-12-20-13-10-17/h5-10,12-13,16,21H,2-4,11,14-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.558 g/mol  logS: -2.78901  SlogP: 2.16567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638593  Sterimol/B1: 2.88996  Sterimol/B2: 4.19245  Sterimol/B3: 5.71507
  Sterimol/B4: 6.27158  Sterimol/L: 18.4919 
 
 Surface and Volume Properties
  Accessible surface: 665.036  Positive charged surface: 423.992  Negative charged surface: 241.044  Volume: 374.25
  Hydrophobic surface: 501.998  Hydrophilic surface: 163.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.