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ASINEX-ZINC02361916

 MMsINC code: MMs00270216
Type: Neutral
Formula: C17H16N4O3S2
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1Nc1ccc(S(=O)(=O)N)cc1)C
InChI:   InChI=1/C17H16N4O3S2/c1-11-15(16(22)20-12-5-3-2-4-6-12)25-17(19-11)21-13-7-9-14(10-8-13)26(18,23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H2,18,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -5.13948  SlogP: 3.09482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328495  Sterimol/B1: 2.41099  Sterimol/B2: 2.87788  Sterimol/B3: 3.31215
  Sterimol/B4: 9.17108  Sterimol/L: 17.9054 
 
 Surface and Volume Properties
  Accessible surface: 626.533  Positive charged surface: 337.985  Negative charged surface: 288.548  Volume: 330
  Hydrophobic surface: 415.499  Hydrophilic surface: 211.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00270217
ASINEX-ZINC02361916