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ASINEX-ZINC04859004

 MMsINC code: MMs00386360
Type: Neutral
Formula: C19H25N3O4S2
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChI:   InChI=1/C19H25N3O4S2/c1-15-4-2-3-5-19(15)22-28(25,26)18-8-6-17(7-9-18)27(23,24)21-14-16-10-12-20-13-11-16/h6-13,15,19,21-22H,2-5,14H2,1H3/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.558 g/mol  logS: -3.24351  SlogP: 2.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602927  Sterimol/B1: 2.87453  Sterimol/B2: 3.9917  Sterimol/B3: 4.0394
  Sterimol/B4: 6.54284  Sterimol/L: 19.6259 
 
 Surface and Volume Properties
  Accessible surface: 650.833  Positive charged surface: 407.55  Negative charged surface: 243.283  Volume: 376.125
  Hydrophobic surface: 471.767  Hydrophilic surface: 179.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.