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ASINEX-ZINC01894826

 MMsINC code: MMs00259563
Type: Neutral
Formula: C16H19N3O3S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CCCC(=O)NN2CCOCC2)C1=S
InChI:   InChI=1/C16H19N3O3S3/c20-14(17-18-6-8-22-9-7-18)4-1-5-19-15(21)13(25-16(19)23)11-12-3-2-10-24-12/h2-3,10-11H,1,4-9H2,(H,17,20)/b13-11-

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Potential Energy
Epot(MMFF94)=89.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.544 g/mol  logS: -4.36523  SlogP: 2.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481311  Sterimol/B1: 2.71045  Sterimol/B2: 3.2047  Sterimol/B3: 4.29855
  Sterimol/B4: 7.19891  Sterimol/L: 20.0496 
 
 Surface and Volume Properties
  Accessible surface: 643.152  Positive charged surface: 378.138  Negative charged surface: 265.014  Volume: 346.125
  Hydrophobic surface: 460.983  Hydrophilic surface: 182.169
 
 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.