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ASINEX-ZINC00879717

 MMsINC code: MMs00205319
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S=C(Nc1ccccc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1
InChI:   InChI=1/C23H25N3O3S/c1-28-19-10-9-16-12-17(22(27)25-21(16)13-19)14-26(15-20-8-5-11-29-20)23(30)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,30)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.15542  SlogP: 3.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856205  Sterimol/B1: 3.42381  Sterimol/B2: 4.49004  Sterimol/B3: 6.56905
  Sterimol/B4: 7.64654  Sterimol/L: 17.2138 
 
 Surface and Volume Properties
  Accessible surface: 692.148  Positive charged surface: 469.306  Negative charged surface: 222.842  Volume: 402.375
  Hydrophobic surface: 577.856  Hydrophilic surface: 114.292
 
 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.