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CHEMBLOCK-ZINC04721278

 MMsINC code: MMs00573259
Type: Neutral
Formula: C21H16NS2+
SMILES:   S1c2sc3c([n+]2C(C1c1ccccc1)c1ccccc1)cccc3
InChI:   InChI=1/C21H16NS2/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)24-21-22(19)17-13-7-8-14-18(17)23-21/h1-14,19-20H/q+1/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.498 g/mol  logS: -7.24739  SlogP: 5.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178902  Sterimol/B1: 2.47114  Sterimol/B2: 3.83459  Sterimol/B3: 4.77238
  Sterimol/B4: 8.71903  Sterimol/L: 14.3198 
 
 Surface and Volume Properties
  Accessible surface: 567.971  Positive charged surface: 270.822  Negative charged surface: 297.149  Volume: 329.875
  Hydrophobic surface: 524.026  Hydrophilic surface: 43.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.