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IBS-ZINC00661736

 MMsINC code: MMs01756627
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1cc(ccc1)CNC(=O)c1sc2nc3CCC(Cc3cc2c1N)CC
InChI:   InChI=1/C21H22ClN3OS/c1-2-12-6-7-17-14(8-12)10-16-18(23)19(27-21(16)25-17)20(26)24-11-13-4-3-5-15(22)9-13/h3-5,9-10,12H,2,6-8,11,23H2,1H3,(H,24,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=60.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -7.03304  SlogP: 5.24314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298043  Sterimol/B1: 3.15326  Sterimol/B2: 3.94895  Sterimol/B3: 5.16646
  Sterimol/B4: 5.63146  Sterimol/L: 20.3947 
 
 Surface and Volume Properties
  Accessible surface: 665.962  Positive charged surface: 380.348  Negative charged surface: 279.678  Volume: 368.5
  Hydrophobic surface: 536.624  Hydrophilic surface: 129.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.