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CHEMDIV-ZINC05036510

 MMsINC code: MMs00982220
Type: Ionized
Formula: C18H27ClN3OS+
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C18H26ClN3OS/c1-3-22-14-12-17(19)24-16(14)11-15(22)18(23)20-8-6-10-21-9-5-4-7-13(21)2/h11-13H,3-10H2,1-2H3,(H,20,23)/p+1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.953 g/mol  logS: -4.01978  SlogP: 3.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334902  Sterimol/B1: 2.37423  Sterimol/B2: 3.51784  Sterimol/B3: 3.52726
  Sterimol/B4: 7.83906  Sterimol/L: 19.5911 
 
 Surface and Volume Properties
  Accessible surface: 657.536  Positive charged surface: 420.302  Negative charged surface: 237.235  Volume: 359
  Hydrophobic surface: 567.606  Hydrophilic surface: 89.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00982219
CHEMDIV-ZINC05036510