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ENAMINE-ZINC03265763

 MMsINC code: MMs01339541
Type: Neutral
Formula: C18H20ClN3OS
SMILES:   Clc1ccc(-n2nc(c3cc(sc23)C(=O)NC(CCC)C)C)cc1
InChI:   InChI=1/C18H20ClN3OS/c1-4-5-11(2)20-17(23)16-10-15-12(3)21-22(18(15)24-16)14-8-6-13(19)7-9-14/h6-11H,4-5H2,1-3H3,(H,20,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.897 g/mol  logS: -6.52186  SlogP: 4.96722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680665  Sterimol/B1: 2.51787  Sterimol/B2: 4.41208  Sterimol/B3: 5.5907
  Sterimol/B4: 8.55057  Sterimol/L: 16.088 
 
 Surface and Volume Properties
  Accessible surface: 633.938  Positive charged surface: 327.923  Negative charged surface: 299.844  Volume: 339
  Hydrophobic surface: 542.356  Hydrophilic surface: 91.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.