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ASINEX-ZINC00920060

 MMsINC code: MMs00220605
Type: Neutral
Formula: C24H27N3O3S
SMILES:   S=C(Nc1cc(OC)ccc1)N(CC1=Cc2c(NC1=O)c(ccc2)C)CC1OCCC1
InChI:   InChI=1/C24H27N3O3S/c1-16-6-3-7-17-12-18(23(28)26-22(16)17)14-27(15-21-10-5-11-30-21)24(31)25-19-8-4-9-20(13-19)29-2/h3-4,6-9,12-13,21H,5,10-11,14-15H2,1-2H3,(H,25,31)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.564 g/mol  logS: -6.31589  SlogP: 4.21712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066845  Sterimol/B1: 2.19301  Sterimol/B2: 5.31601  Sterimol/B3: 5.52543
  Sterimol/B4: 8.71187  Sterimol/L: 18.777 
 
 Surface and Volume Properties
  Accessible surface: 711.837  Positive charged surface: 484.615  Negative charged surface: 227.222  Volume: 416.125
  Hydrophobic surface: 604.201  Hydrophilic surface: 107.636
 
 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.