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ASINEX-ZINC00671930

 MMsINC code: MMs00147645
Type: Neutral
Formula: C15H15N3O2S3
SMILES:   s1c2c(nc1S(=O)(=O)CCSc1nc(cc(n1)C)C)cccc2
InChI:   InChI=1/C15H15N3O2S3/c1-10-9-11(2)17-14(16-10)21-7-8-23(19,20)15-18-12-5-3-4-6-13(12)22-15/h3-6,9H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.502 g/mol  logS: -5.75954  SlogP: 3.26914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329733  Sterimol/B1: 1.969  Sterimol/B2: 3.82952  Sterimol/B3: 4.07381
  Sterimol/B4: 7.04213  Sterimol/L: 19.5014 
 
 Surface and Volume Properties
  Accessible surface: 611.072  Positive charged surface: 315.656  Negative charged surface: 295.416  Volume: 312
  Hydrophobic surface: 465.923  Hydrophilic surface: 145.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.