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AURORAFEINCHEMIE-ZINC01604228

 MMsINC code: MMs00448638
Type: Neutral
Formula: C21H21N2S2+
SMILES:   s1c2c([n+](CC)c1\C=C\C=C\1/Sc3c(N/1CC)cccc3)cccc2
InChI:   InChI=1/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=93.2232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.545 g/mol  logS: -5.82884  SlogP: 5.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164362  Sterimol/B1: 2.06421  Sterimol/B2: 2.57731  Sterimol/B3: 3.42441
  Sterimol/B4: 7.81854  Sterimol/L: 19.1033 
 
 Surface and Volume Properties
  Accessible surface: 639.513  Positive charged surface: 356.955  Negative charged surface: 282.557  Volume: 359.75
  Hydrophobic surface: 521.916  Hydrophilic surface: 117.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules: no related molecules available.