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ASINEX-ZINC04970986

 MMsINC code: MMs00418762
Type: Neutral
Formula: C21H17ClN2OS
SMILES:   Clc1cccc(NC(=O)c2n(c3c(scc3)c2)Cc2ccccc2)c1C
InChI:   InChI=1/C21H17ClN2OS/c1-14-16(22)8-5-9-17(14)23-21(25)19-12-20-18(10-11-26-20)24(19)13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=81.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.899 g/mol  logS: -5.97691  SlogP: 6.23162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529207  Sterimol/B1: 2.77837  Sterimol/B2: 4.16633  Sterimol/B3: 4.49429
  Sterimol/B4: 7.39458  Sterimol/L: 16.1248 
 
 Surface and Volume Properties
  Accessible surface: 599.49  Positive charged surface: 268.604  Negative charged surface: 330.886  Volume: 351.375
  Hydrophobic surface: 565.954  Hydrophilic surface: 33.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.