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ASINEX-ZINC05007763

 MMsINC code: MMs00435025
Type: Ionized
Formula: C19H21ClN3OS+
SMILES:   Clc1ccc(cc1)C(O)C[NH+]1CCN(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/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=91.1495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -4.92113  SlogP: 2.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319217  Sterimol/B1: 2.48226  Sterimol/B2: 2.98504  Sterimol/B3: 4.15413
  Sterimol/B4: 4.93229  Sterimol/L: 21.3922 
 
 Surface and Volume Properties
  Accessible surface: 637.252  Positive charged surface: 382.272  Negative charged surface: 254.981  Volume: 351.375
  Hydrophobic surface: 549.038  Hydrophilic surface: 88.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00435024
ASINEX-ZINC05007763