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CHEMBLOCK-ZINC00053004

 MMsINC code: MMs00490072
Type: Neutral
Formula: C20H17N2S+
SMILES:   s1ccc(C)c1-c1[nH+]c(c([nH]1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H16N2S/c1-14-12-13-23-19(14)20-21-17(15-8-4-2-5-9-15)18(22-20)16-10-6-3-7-11-16/h2-13H,1H3,(H,21,22)/p+1

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Potential Energy
Epot(MMFF94)=61.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -7.22375  SlogP: 5.19972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755414  Sterimol/B1: 2.80173  Sterimol/B2: 4.15434  Sterimol/B3: 4.81919
  Sterimol/B4: 7.26533  Sterimol/L: 14.3546 
 
 Surface and Volume Properties
  Accessible surface: 573.871  Positive charged surface: 316.351  Negative charged surface: 257.52  Volume: 318.625
  Hydrophobic surface: 536.966  Hydrophilic surface: 36.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00490073
CHEMBLOCK-ZINC00053004