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ENAMINE-ZINC03179366

 MMsINC code: MMs01297035
Type: Neutral
Formula: C21H27N2S+
SMILES:   s1c2c([n+](CC)c1C=C1C=C(N(C(CC)C)C(=C1)C)C)cccc2
InChI:   InChI=1/C21H27N2S/c1-6-15(3)23-16(4)12-18(13-17(23)5)14-21-22(7-2)19-10-8-9-11-20(19)24-21/h8-15H,6-7H2,1-5H3/q+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=171.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.527 g/mol  logS: -4.64799  SlogP: 5.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741341  Sterimol/B1: 2.52814  Sterimol/B2: 3.81975  Sterimol/B3: 5.84971
  Sterimol/B4: 6.59504  Sterimol/L: 16.4841 
 
 Surface and Volume Properties
  Accessible surface: 602.228  Positive charged surface: 374.811  Negative charged surface: 224.175  Volume: 353.875
  Hydrophobic surface: 521.287  Hydrophilic surface: 80.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.