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ENAMINE-ZINC03215695

 MMsINC code: MMs01309792
Type: Ionized
Formula: C18H22ClN2OS+
SMILES:   Clc1ccc(cc1)C(=O)NC(C([NH+]1CCCC1)c1sccc1)C
InChI:   InChI=1/C18H21ClN2OS/c1-13(20-18(22)14-6-8-15(19)9-7-14)17(16-5-4-12-23-16)21-10-2-3-11-21/h4-9,12-13,17H,2-3,10-11H2,1H3,(H,20,22)/p+1/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.906 g/mol  logS: -4.59296  SlogP: 3.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137487  Sterimol/B1: 2.2346  Sterimol/B2: 4.16126  Sterimol/B3: 6.08407
  Sterimol/B4: 6.66241  Sterimol/L: 16.5466 
 
 Surface and Volume Properties
  Accessible surface: 586.47  Positive charged surface: 333.428  Negative charged surface: 253.043  Volume: 339.375
  Hydrophobic surface: 524.374  Hydrophilic surface: 62.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01309791
ENAMINE-ZINC03215695