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ENAMINE-ZINC07058366

 MMsINC code: MMs01721342
Type: Neutral
Formula: C16H24ClN2O3S+
SMILES:   Clc1sc(cc1)C(=O)CCC(=O)NCC([NH+]1CCOCC1)(C)C
InChI:   InChI=1/C16H23ClN2O3S/c1-16(2,19-7-9-22-10-8-19)11-18-15(21)6-3-12(20)13-4-5-14(17)23-13/h4-5H,3,6-11H2,1-2H3,(H,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.898 g/mol  logS: -3.29782  SlogP: 1.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109176  Sterimol/B1: 2.52719  Sterimol/B2: 3.08208  Sterimol/B3: 5.36926
  Sterimol/B4: 7.10672  Sterimol/L: 16.428 
 
 Surface and Volume Properties
  Accessible surface: 601.776  Positive charged surface: 374.205  Negative charged surface: 227.571  Volume: 334.875
  Hydrophobic surface: 494.538  Hydrophilic surface: 107.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01721343
ENAMINE-ZINC07058366