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ASINEX-ZINC00933898

 MMsINC code: MMs00226097
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)NC1CCCCC1C
InChI:   InChI=1/C20H23N3O2S/c1-11-5-3-4-6-15(11)22-19(24)18-17(21)14-9-12-7-8-13(25-2)10-16(12)23-20(14)26-18/h7-11,15H,3-6,21H2,1-2H3,(H,22,24)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.98157  SlogP: 4.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309544  Sterimol/B1: 2.31674  Sterimol/B2: 2.39986  Sterimol/B3: 5.15704
  Sterimol/B4: 6.36939  Sterimol/L: 20.7289 
 
 Surface and Volume Properties
  Accessible surface: 621.44  Positive charged surface: 412.403  Negative charged surface: 199.307  Volume: 349.875
  Hydrophobic surface: 490.912  Hydrophilic surface: 130.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.