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ASINEX-ZINC04851460

 MMsINC code: MMs00381986
Type: Ionized
Formula: C16H25ClN3O3S+
SMILES:   Clc1ccc(S(=O)(=O)NC(C[NH+]2CCN(CC2)C(=O)C)(C)C)cc1
InChI:   InChI=1/C16H24ClN3O3S/c1-13(21)20-10-8-19(9-11-20)12-16(2,3)18-24(22,23)15-6-4-14(17)5-7-15/h4-7,18H,8-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.913 g/mol  logS: -2.70785  SlogP: 0.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103945  Sterimol/B1: 2.36341  Sterimol/B2: 3.40126  Sterimol/B3: 4.07427
  Sterimol/B4: 6.74904  Sterimol/L: 18.4871 
 
 Surface and Volume Properties
  Accessible surface: 590.37  Positive charged surface: 351.087  Negative charged surface: 239.283  Volume: 344.875
  Hydrophobic surface: 455.775  Hydrophilic surface: 134.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00381985
ASINEX-ZINC04851460