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MAYBRIDGE-ZINC00144691

 MMsINC code: MMs02140319
Type: Neutral
Formula: C11H15ClN3S+
SMILES:   Clc1ccccc1CSC=1NC[NH+](CN=1)C
InChI:   InChI=1/C11H14ClN3S/c1-15-7-13-11(14-8-15)16-6-9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3,(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=-57.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.781 g/mol  logS: -2.84125  SlogP: 1.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637613  Sterimol/B1: 3.0248  Sterimol/B2: 3.96863  Sterimol/B3: 4.23621
  Sterimol/B4: 4.43752  Sterimol/L: 15.399 
 
 Surface and Volume Properties
  Accessible surface: 476.651  Positive charged surface: 313.087  Negative charged surface: 163.564  Volume: 238.625
  Hydrophobic surface: 354.116  Hydrophilic surface: 122.535
 
 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


MMs02140320
MAYBRIDGE-ZINC00144691