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MAYBRIDGE-ZINC00144733

 MMsINC code: MMs02140335
Type: Neutral
Formula: C12H17ClN3S+
SMILES:   Clc1ccc(cc1)CSC=1NC[NH+](CN=1)CC
InChI:   InChI=1/C12H16ClN3S/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10/h3-6H,2,7-9H2,1H3,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-56.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.808 g/mol  logS: -3.16846  SlogP: 1.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531855  Sterimol/B1: 2.0797  Sterimol/B2: 3.04237  Sterimol/B3: 3.37609
  Sterimol/B4: 5.11738  Sterimol/L: 17.6565 
 
 Surface and Volume Properties
  Accessible surface: 513.747  Positive charged surface: 319.443  Negative charged surface: 194.305  Volume: 256.75
  Hydrophobic surface: 382.416  Hydrophilic surface: 131.331
 
 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


MMs02140336
MAYBRIDGE-ZINC00144733