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ASINEX-ZINC04897823

 MMsINC code: MMs00398278
Type: Neutral
Formula: C19H23N5OS
SMILES:   S(C(C(=O)N1C(CCCC1C)C)C)c1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C19H23N5OS/c1-11-7-6-8-12(2)24(11)18(25)13(3)26-19-21-17-16(22-23-19)14-9-4-5-10-15(14)20-17/h4-5,9-13H,6-8H2,1-3H3,(H,20,21,23)/t11-,12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -6.57594  SlogP: 3.7762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474874  Sterimol/B1: 2.09248  Sterimol/B2: 3.76073  Sterimol/B3: 3.88824
  Sterimol/B4: 6.70207  Sterimol/L: 18.7402 
 
 Surface and Volume Properties
  Accessible surface: 606.691  Positive charged surface: 365.361  Negative charged surface: 235.69  Volume: 345.5
  Hydrophobic surface: 424.693  Hydrophilic surface: 181.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.