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PUBCHEM-ZINC02771167

 MMsINC code: MMs02921517
Type: Ionized
Formula: C15H17Cl2N2O2S2+
SMILES:   Clc1cc(Cl)ccc1C[NH+]1CCN(S(=O)(=O)c2sccc2)CC1
InChI:   InChI=1/C15H16Cl2N2O2S2/c16-13-4-3-12(14(17)10-13)11-18-5-7-19(8-6-18)23(20,21)15-2-1-9-22-15/h1-4,9-10H,5-8,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.351 g/mol  logS: -4.52227  SlogP: 2.4107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142793  Sterimol/B1: 2.52812  Sterimol/B2: 3.74537  Sterimol/B3: 4.13395
  Sterimol/B4: 7.45652  Sterimol/L: 15.0932 
 
 Surface and Volume Properties
  Accessible surface: 569.5  Positive charged surface: 261.798  Negative charged surface: 307.703  Volume: 326.625
  Hydrophobic surface: 492.716  Hydrophilic surface: 76.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02921516
PUBCHEM-ZINC02771167