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ASINEX-ZINC05007763

 MMsINC code: MMs00435024
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1ccc(cc1)C(O)CN1CCN(CC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C19H20ClN3OS/c20-15-7-5-14(6-8-15)17(24)13-22-9-11-23(12-10-22)19-21-16-3-1-2-4-18(16)25-19/h1-8,17,24H,9-13H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=139.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.908 g/mol  logS: -4.94552  SlogP: 3.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326336  Sterimol/B1: 2.87461  Sterimol/B2: 3.21606  Sterimol/B3: 4.01874
  Sterimol/B4: 4.355  Sterimol/L: 21.3499 
 
 Surface and Volume Properties
  Accessible surface: 626.917  Positive charged surface: 357.738  Negative charged surface: 269.179  Volume: 343.25
  Hydrophobic surface: 548.803  Hydrophilic surface: 78.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00435025
ASINEX-ZINC05007763