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ASINEX-ZINC01329525

 MMsINC code: MMs00236694
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N1CCCCC1CC)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H24N4OS/c1-2-15-8-5-6-13-25(15)19(26)14-27-21-16(9-7-12-22-21)20-23-17-10-3-4-11-18(17)24-20/h3-4,7,9-12,15H,2,5-6,8,13-14H2,1H3,(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -5.91447  SlogP: 4.5081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194638  Sterimol/B1: 2.70905  Sterimol/B2: 2.98899  Sterimol/B3: 3.17879
  Sterimol/B4: 10.2049  Sterimol/L: 17.1467 
 
 Surface and Volume Properties
  Accessible surface: 656.051  Positive charged surface: 457.124  Negative charged surface: 198.927  Volume: 367.375
  Hydrophobic surface: 558.318  Hydrophilic surface: 97.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.