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ASINEX-ZINC00879665

 MMsINC code: MMs00205310
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S=C(Nc1ccccc1OC)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO
InChI:   InChI=1/C21H23N3O4S/c1-27-16-8-7-14-11-15(20(26)22-18(14)12-16)13-24(9-10-25)21(29)23-17-5-3-4-6-19(17)28-2/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,22,26)(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.30824  SlogP: 2.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133409  Sterimol/B1: 2.9404  Sterimol/B2: 4.83504  Sterimol/B3: 4.98998
  Sterimol/B4: 8.224  Sterimol/L: 16.5846 
 
 Surface and Volume Properties
  Accessible surface: 668.925  Positive charged surface: 478.603  Negative charged surface: 190.322  Volume: 383.5
  Hydrophobic surface: 514.292  Hydrophilic surface: 154.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.