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NANOSIN-ZINC04427843

 MMsINC code: MMs02207320
Type: Ionized
Formula: C13H19ClNO3S+
SMILES:   Clc1ccc(OS(=O)(=O)CC[NH+]2CCCCC2)cc1
InChI:   InChI=1/C13H18ClNO3S/c14-12-4-6-13(7-5-12)18-19(16,17)11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.818 g/mol  logS: -3.02029  SlogP: 1.1174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334836  Sterimol/B1: 2.76714  Sterimol/B2: 3.13859  Sterimol/B3: 3.45534
  Sterimol/B4: 4.75906  Sterimol/L: 18.1131 
 
 Surface and Volume Properties
  Accessible surface: 538.277  Positive charged surface: 318.75  Negative charged surface: 219.526  Volume: 275.625
  Hydrophobic surface: 457.597  Hydrophilic surface: 80.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02207319
NANOSIN-ZINC04427843