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MAYBRIDGE-ZINC00078887

 MMsINC code: MMs02128572
Type: Neutral
Formula: C8H7Cl2N2S+
SMILES:   Clc1cc2[nH]c(SC)[nH+]c2cc1Cl
InChI:   InChI=1/C8H6Cl2N2S/c1-13-8-11-6-2-4(9)5(10)3-7(6)12-8/h2-3H,1H3,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=3.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.13 g/mol  logS: -4.87191  SlogP: 3.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503593  Sterimol/B1: 2.03565  Sterimol/B2: 3.86689  Sterimol/B3: 4.01592
  Sterimol/B4: 4.01715  Sterimol/L: 12.7649 
 
 Surface and Volume Properties
  Accessible surface: 402.816  Positive charged surface: 171.916  Negative charged surface: 230.9  Volume: 188.75
  Hydrophobic surface: 288.734  Hydrophilic surface: 114.082
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02128573
MAYBRIDGE-ZINC00078887