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PUBCHEM-ZINC06482449

 MMsINC code: MMs03758802
Type: Ionized
Formula: C18H25ClNO2S+
SMILES:   Clc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)CCCS
InChI:   InChI=1/C18H24ClNO2S/c1-22-18(21)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)20(14)9-2-10-23/h3-6,14-17,23H,2,7-11H2,1H3/p+1/t14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.922 g/mol  logS: -4.16013  SlogP: 2.3523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173438  Sterimol/B1: 1.98598  Sterimol/B2: 2.13242  Sterimol/B3: 5.7332
  Sterimol/B4: 7.9597  Sterimol/L: 17.0723 
 
 Surface and Volume Properties
  Accessible surface: 595.952  Positive charged surface: 378.859  Negative charged surface: 217.093  Volume: 341.5
  Hydrophobic surface: 514.301  Hydrophilic surface: 81.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03758801
PUBCHEM-ZINC06482449