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ASINEX-ZINC04858955

 MMsINC code: MMs00386316
Type: Neutral
Formula: C22H26N4O2S
SMILES:   S=C(Nc1ccc(OC)cc1OC)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C22H26N4O2S/c1-14-6-8-17-19(11-14)24-21(23-17)15-5-4-10-26(13-15)22(29)25-18-9-7-16(27-2)12-20(18)28-3/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,23,24)(H,25,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.85829  SlogP: 4.46492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401275  Sterimol/B1: 4.52455  Sterimol/B2: 5.10214  Sterimol/B3: 5.13623
  Sterimol/B4: 5.72535  Sterimol/L: 19.8215 
 
 Surface and Volume Properties
  Accessible surface: 712.735  Positive charged surface: 486.497  Negative charged surface: 226.238  Volume: 394
  Hydrophobic surface: 580.937  Hydrophilic surface: 131.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.