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ENAMINE-ZINC03294580

 MMsINC code: MMs01355134
Type: Neutral
Formula: C18H20ClN3OS
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NCCCCC)C)cc1
InChI:   InChI=1/C18H20ClN3OS/c1-3-4-5-10-20-17(23)16-11-15-12(2)21-22(18(15)24-16)14-8-6-13(19)7-9-14/h6-9,11H,3-5,10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=71.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.897 g/mol  logS: -6.70987  SlogP: 4.96882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164201  Sterimol/B1: 2.67202  Sterimol/B2: 2.89022  Sterimol/B3: 6.24791
  Sterimol/B4: 7.03091  Sterimol/L: 18.595 
 
 Surface and Volume Properties
  Accessible surface: 643.674  Positive charged surface: 350.515  Negative charged surface: 288.167  Volume: 339.125
  Hydrophobic surface: 563.708  Hydrophilic surface: 79.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.