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IFLAB-ZINC04585365

 MMsINC code: MMs02063545
Type: Neutral
Formula: C16H20ClN3OS
SMILES:   Clc1ccc2sc(nc2c1C)N1CCN(CC1)C(=O)C(C)C
InChI:   InChI=1/C16H20ClN3OS/c1-10(2)15(21)19-6-8-20(9-7-19)16-18-14-11(3)12(17)4-5-13(14)22-16/h4-5,10H,6-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=107.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.875 g/mol  logS: -4.12022  SlogP: 3.56272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531481  Sterimol/B1: 2.03775  Sterimol/B2: 3.49698  Sterimol/B3: 4.18446
  Sterimol/B4: 6.68883  Sterimol/L: 17.1461 
 
 Surface and Volume Properties
  Accessible surface: 573.691  Positive charged surface: 349.822  Negative charged surface: 223.869  Volume: 311.125
  Hydrophobic surface: 474.413  Hydrophilic surface: 99.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.