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ASINEX-ZINC00915605

 MMsINC code: MMs00218209
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C(NC(=O)C)C(=O)N)c1c2c([nH]c1)cccc2)Cc1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-13(24)23-18(20(21)25)19(26-12-14-7-3-2-4-8-14)16-11-22-17-10-6-5-9-15(16)17/h2-11,18-19,22H,12H2,1H3,(H2,21,25)(H,23,24)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -4.86661  SlogP: 3.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256814  Sterimol/B1: 2.37313  Sterimol/B2: 4.29461  Sterimol/B3: 7.27947
  Sterimol/B4: 7.53955  Sterimol/L: 14.7306 
 
 Surface and Volume Properties
  Accessible surface: 593.583  Positive charged surface: 355.258  Negative charged surface: 235.903  Volume: 348.75
  Hydrophobic surface: 426.268  Hydrophilic surface: 167.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.