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ENAMINE-ZINC03242613

 MMsINC code: MMs01325735
Type: Ionized
Formula: C16H19Cl2N2O2S+
SMILES:   Clc1c2c(sc1C(=O)NCCC[NH+]1CCOCC1)cc(Cl)cc2
InChI:   InChI=1/C16H18Cl2N2O2S/c17-11-2-3-12-13(10-11)23-15(14(12)18)16(21)19-4-1-5-20-6-8-22-9-7-20/h2-3,10H,1,4-9H2,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.312 g/mol  logS: -5.01969  SlogP: 2.2431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458561  Sterimol/B1: 3.568  Sterimol/B2: 3.6309  Sterimol/B3: 4.28588
  Sterimol/B4: 5.25335  Sterimol/L: 19.6859 
 
 Surface and Volume Properties
  Accessible surface: 607.217  Positive charged surface: 352.974  Negative charged surface: 248.495  Volume: 328.125
  Hydrophobic surface: 530.594  Hydrophilic surface: 76.623
 
 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:


MMs01325734
ENAMINE-ZINC03242613