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IBS-ZINC05443505

 MMsINC code: MMs01947402
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1ccc(N2C(=O)C3C(C4N(CCC4)C3C(=O)c3sccc3)C2=O)cc1
InChI:   InChI=1/C20H17ClN2O3S/c21-11-5-7-12(8-6-11)23-19(25)15-13-3-1-9-22(13)17(16(15)20(23)26)18(24)14-4-2-10-27-14/h2,4-8,10,13,15-17H,1,3,9H2/t13-,15-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=94.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -4.76941  SlogP: 3.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166021  Sterimol/B1: 2.49296  Sterimol/B2: 3.56903  Sterimol/B3: 4.07784
  Sterimol/B4: 9.93662  Sterimol/L: 15.1986 
 
 Surface and Volume Properties
  Accessible surface: 599.963  Positive charged surface: 303.205  Negative charged surface: 296.757  Volume: 345.625
  Hydrophobic surface: 531.139  Hydrophilic surface: 68.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.