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ASINEX-ZINC04898580

 MMsINC code: MMs00398732
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)Cc1ccccc1
InChI:   InChI=1/C23H27N3O3S/c1-23(2,3)25-21(28)20(17-10-7-11-24-13-17)26(14-16-8-5-4-6-9-16)22(29)18-12-19(27)30-15-18/h4-11,13,18,20H,12,14-15H2,1-3H3,(H,25,28)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.25541  SlogP: 3.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285182  Sterimol/B1: 2.76732  Sterimol/B2: 4.35755  Sterimol/B3: 6.20852
  Sterimol/B4: 8.82615  Sterimol/L: 14.0831 
 
 Surface and Volume Properties
  Accessible surface: 633.23  Positive charged surface: 379.457  Negative charged surface: 253.773  Volume: 404
  Hydrophobic surface: 432.275  Hydrophilic surface: 200.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.