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IBS-ZINC02315037

 MMsINC code: MMs01830406
Type: Ionized
Formula: C10H14Cl2NO3S+
SMILES:   Clc1cc(Cl)ccc1OS(=O)(=O)CC[NH+](C)C
InChI:   InChI=1/C10H13Cl2NO3S/c1-13(2)5-6-17(14,15)16-10-4-3-8(11)7-9(10)12/h3-4,7H,5-6H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.198 g/mol  logS: -3.00043  SlogP: 0.8465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621239  Sterimol/B1: 2.27447  Sterimol/B2: 3.72847  Sterimol/B3: 4.67842
  Sterimol/B4: 4.86341  Sterimol/L: 16.0283 
 
 Surface and Volume Properties
  Accessible surface: 497.488  Positive charged surface: 264.083  Negative charged surface: 233.405  Volume: 247
  Hydrophobic surface: 377.676  Hydrophilic surface: 119.812
 
 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:


MMs01830405
IBS-ZINC02315037