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ASINEX-ZINC02217626

 MMsINC code: MMs00265558
Type: Neutral
Formula: C16H13N3O3S3
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)Nc2sccn2)C1=S
InChI:   InChI=1/C16H13N3O3S3/c1-22-11-4-2-10(3-5-11)8-12-14(21)19(16(23)25-12)9-13(20)18-15-17-6-7-24-15/h2-8H,9H2,1H3,(H,17,18,20)/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.496 g/mol  logS: -5.75613  SlogP: 2.9916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524264  Sterimol/B1: 2.66805  Sterimol/B2: 4.83707  Sterimol/B3: 4.96671
  Sterimol/B4: 5.22336  Sterimol/L: 20.2366 
 
 Surface and Volume Properties
  Accessible surface: 617.785  Positive charged surface: 329.104  Negative charged surface: 288.68  Volume: 327
  Hydrophobic surface: 402.298  Hydrophilic surface: 215.487
 
 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.