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ENAMINE-ZINC06589084

 MMsINC code: MMs01680114
Type: Tautomer
Formula: C22H21N3S2
SMILES:   s1cc(nc1-c1ccccc1)CN1CCC(CC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C22H21N3S2/c1-2-6-16(7-3-1)21-23-18(15-26-21)14-25-12-10-17(11-13-25)22-24-19-8-4-5-9-20(19)27-22/h1-9,15,17H,10-14H2

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Potential Energy
Epot(MMFF94)=77.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.563 g/mol  logS: -5.73778  SlogP: 6.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610892  Sterimol/B1: 2.48923  Sterimol/B2: 3.70426  Sterimol/B3: 4.58094
  Sterimol/B4: 7.71832  Sterimol/L: 19.7142 
 
 Surface and Volume Properties
  Accessible surface: 669.188  Positive charged surface: 389.704  Negative charged surface: 279.484  Volume: 372.75
  Hydrophobic surface: 625.227  Hydrophilic surface: 43.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01680113
ENAMINE-ZINC06589084