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IBS-ZINC02321989

 MMsINC code: MMs01831857
Type: Neutral
Formula: C16H13N5O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChI:   InChI=1/C16H13N5O3S3/c22-14(11-2-1-7-17-10-11)20-15(25)19-12-3-5-13(6-4-12)27(23,24)21-16-18-8-9-26-16/h1-10H,(H,18,21)(H2,19,20,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.51 g/mol  logS: -4.69343  SlogP: 2.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023067  Sterimol/B1: 3.00528  Sterimol/B2: 3.81833  Sterimol/B3: 4.94138
  Sterimol/B4: 5.20349  Sterimol/L: 19.3336 
 
 Surface and Volume Properties
  Accessible surface: 614.399  Positive charged surface: 340.4  Negative charged surface: 273.999  Volume: 336.375
  Hydrophobic surface: 377.718  Hydrophilic surface: 236.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.