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APOLLO-ZINC02243453

 MMsINC code: MMs00051304
Type: Ionized
Formula: C13H16ClN2O2S+
SMILES:   Clc1c2c(cc(S(=O)(=O)NCCC[NH3+])cc2)ccc1
InChI:   InChI=1/C13H15ClN2O2S/c14-13-4-1-3-10-9-11(5-6-12(10)13)19(17,18)16-8-2-7-15/h1,3-6,9,16H,2,7-8,15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.802 g/mol  logS: -3.70377  SlogP: 1.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145202  Sterimol/B1: 2.5396  Sterimol/B2: 3.1756  Sterimol/B3: 5.85883
  Sterimol/B4: 6.37385  Sterimol/L: 14.4817 
 
 Surface and Volume Properties
  Accessible surface: 517.869  Positive charged surface: 290.64  Negative charged surface: 217.655  Volume: 264.25
  Hydrophobic surface: 349.199  Hydrophilic surface: 168.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00051303
APOLLO-ZINC02243453