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IBS-ZINC04811664

 MMsINC code: MMs01895300
Type: Neutral
Formula: C15H11N5O2S2
SMILES:   s1c2c(nc1/C(=N\Nc1ccc(S(=O)(=O)N)cc1)/C#N)cccc2
InChI:   InChI=1/C15H11N5O2S2/c16-9-13(15-18-12-3-1-2-4-14(12)23-15)20-19-10-5-7-11(8-6-10)24(17,21)22/h1-8,19H,(H2,17,21,22)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.418 g/mol  logS: -4.42662  SlogP: 2.28348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111997  Sterimol/B1: 2.98835  Sterimol/B2: 3.02804  Sterimol/B3: 4.15433
  Sterimol/B4: 6.36206  Sterimol/L: 18.626 
 
 Surface and Volume Properties
  Accessible surface: 591.283  Positive charged surface: 273.713  Negative charged surface: 317.569  Volume: 299.875
  Hydrophobic surface: 337.511  Hydrophilic surface: 253.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01895301
IBS-ZINC04811664