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ASINEX-ZINC01361209

 MMsINC code: MMs00246437
Type: Neutral
Formula: C22H26N4O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1C(C)c1ccccc1)-c1ccoc1C
InChI:   InChI=1/C22H26N4O2S/c1-15(17-8-4-3-5-9-17)26-21(19-12-13-28-16(19)2)24-25-22(26)29-14-20(27)23-18-10-6-7-11-18/h3-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-2H3,(H,23,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=108.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -7.32183  SlogP: 4.70222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627935  Sterimol/B1: 2.38525  Sterimol/B2: 2.63832  Sterimol/B3: 4.645
  Sterimol/B4: 9.37018  Sterimol/L: 19.2069 
 
 Surface and Volume Properties
  Accessible surface: 678.651  Positive charged surface: 440.307  Negative charged surface: 238.344  Volume: 397.125
  Hydrophobic surface: 577.407  Hydrophilic surface: 101.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.