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MAYBRIDGE-ZINC00144705

 MMsINC code: MMs02140325
Type: Neutral
Formula: C11H14Cl2N3S+
SMILES:   Clc1cc(Cl)ccc1CSC=1NC[NH+](CN=1)C
InChI:   InChI=1/C11H13Cl2N3S/c1-16-6-14-11(15-7-16)17-5-8-2-3-9(12)4-10(8)13/h2-4H,5-7H2,1H3,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-59.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.226 g/mol  logS: -3.57554  SlogP: 1.8819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530766  Sterimol/B1: 3.19651  Sterimol/B2: 3.19703  Sterimol/B3: 3.38532
  Sterimol/B4: 4.80779  Sterimol/L: 16.7174 
 
 Surface and Volume Properties
  Accessible surface: 501.419  Positive charged surface: 288.521  Negative charged surface: 212.899  Volume: 255.25
  Hydrophobic surface: 378.325  Hydrophilic surface: 123.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02140326
MAYBRIDGE-ZINC00144705