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ENAMINE-ZINC03339141

 MMsINC code: MMs01381988
Type: Tautomer
Formula: C20H19ClN2S
SMILES:   Clc1ccc(cc1)-c1scc(n1)CNC1CCCc2c1cccc2
InChI:   InChI=1/C20H19ClN2S/c21-16-10-8-15(9-11-16)20-23-17(13-24-20)12-22-19-7-3-5-14-4-1-2-6-18(14)19/h1-2,4,6,8-11,13,19,22H,3,5,7,12H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.905 g/mol  logS: -6.23664  SlogP: 5.99257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372915  Sterimol/B1: 2.4462  Sterimol/B2: 2.74061  Sterimol/B3: 3.90908
  Sterimol/B4: 8.22482  Sterimol/L: 17.9047 
 
 Surface and Volume Properties
  Accessible surface: 615.702  Positive charged surface: 319.728  Negative charged surface: 295.974  Volume: 338.25
  Hydrophobic surface: 591.67  Hydrophilic surface: 24.032
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01381987
ENAMINE-ZINC03339141