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ASINEX-ZINC04971030

 MMsINC code: MMs00418787
Type: Neutral
Formula: C21H17ClN2OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1n(c2c(scc2)c1)Cc1ccccc1
InChI:   InChI=1/C21H17ClN2OS/c22-17-8-6-15(7-9-17)13-23-21(25)19-12-20-18(10-11-26-20)24(19)14-16-4-2-1-3-5-16/h1-12H,13-14H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=95.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.899 g/mol  logS: -5.76048  SlogP: 5.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143991  Sterimol/B1: 2.49697  Sterimol/B2: 2.55171  Sterimol/B3: 5.40052
  Sterimol/B4: 8.58037  Sterimol/L: 16.1625 
 
 Surface and Volume Properties
  Accessible surface: 588.186  Positive charged surface: 264.409  Negative charged surface: 323.777  Volume: 350.375
  Hydrophobic surface: 532.718  Hydrophilic surface: 55.468
 
 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.