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ASINEX-ZINC00831618

 MMsINC code: MMs00185537
Type: Tautomer
Formula: C16H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N\C=C/2\CCCCC\2=O)cc1
InChI:   InChI=1/C16H17N3O3S2/c20-15-4-2-1-3-12(15)11-18-13-5-7-14(8-6-13)24(21,22)19-16-17-9-10-23-16/h5-11,18H,1-4H2,(H,17,19)/b12-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -3.55773  SlogP: 3.3828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435942  Sterimol/B1: 2.67417  Sterimol/B2: 2.75739  Sterimol/B3: 4.47749
  Sterimol/B4: 7.63906  Sterimol/L: 16.3804 
 
 Surface and Volume Properties
  Accessible surface: 580.123  Positive charged surface: 334.863  Negative charged surface: 245.26  Volume: 311.125
  Hydrophobic surface: 429.588  Hydrophilic surface: 150.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00185536
ASINEX-ZINC00831618