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IBS-ZINC00538088

 MMsINC code: MMs01750079
Type: Neutral
Formula: C15H9N3OS3
SMILES:   s1c(ccc1C(=O)Nc1sccn1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C15H9N3OS3/c19-13(18-15-16-7-8-20-15)11-5-6-12(21-11)14-17-9-3-1-2-4-10(9)22-14/h1-8H,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.455 g/mol  logS: -5.97248  SlogP: 4.7336  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.20415e-07  Sterimol/B1: 2.18932  Sterimol/B2: 2.19243  Sterimol/B3: 2.50615
  Sterimol/B4: 6.4948  Sterimol/L: 19.4525 
 
 Surface and Volume Properties
  Accessible surface: 556.841  Positive charged surface: 259.618  Negative charged surface: 297.222  Volume: 288.25
  Hydrophobic surface: 457.865  Hydrophilic surface: 98.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.