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IFLAB-ZINC04061753

 MMsINC code: MMs02010904
Type: Ionized
Formula: C20H28N3O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccccc1OC)C(NC(=O)C)C
InChI:   InChI=1/C20H27N3O2S/c1-15(21-16(2)24)20(19-9-6-14-26-19)23-12-10-22(11-13-23)17-7-4-5-8-18(17)25-3/h4-9,14-15,20H,10-13H2,1-3H3,(H,21,24)/p+1/t15-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -3.46672  SlogP: 1.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213061  Sterimol/B1: 2.34682  Sterimol/B2: 3.78773  Sterimol/B3: 7.02929
  Sterimol/B4: 7.22876  Sterimol/L: 14.9874 
 
 Surface and Volume Properties
  Accessible surface: 625.927  Positive charged surface: 448.748  Negative charged surface: 177.179  Volume: 377
  Hydrophobic surface: 567.477  Hydrophilic surface: 58.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02010903
IFLAB-ZINC04061753