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OTAVA-ZINC05020438

 MMsINC code: MMs02587637
Type: Neutral
Formula: C18H13Cl2N2S+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC(=Cn2c1)Cc1ccc(Cl)cc1
InChI:   InChI=1/C18H12Cl2N2S/c19-14-5-1-12(2-6-14)9-16-10-22-11-17(21-18(22)23-16)13-3-7-15(20)8-4-13/h1-8,10-11H,9H2/p+1

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Potential Energy
Epot(MMFF94)=66.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.288 g/mol  logS: -7.06624  SlogP: 5.42277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603046  Sterimol/B1: 2.68326  Sterimol/B2: 3.83066  Sterimol/B3: 4.8893
  Sterimol/B4: 5.17777  Sterimol/L: 19.5347 
 
 Surface and Volume Properties
  Accessible surface: 592.919  Positive charged surface: 288.09  Negative charged surface: 304.829  Volume: 317.625
  Hydrophobic surface: 523.228  Hydrophilic surface: 69.691
 
 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


MMs02587638
OTAVA-ZINC05020438