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IFLAB-ZINC04139355

 MMsINC code: MMs02021632
Type: Ionized
Formula: C20H28N3OS+
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C20H27N3OS/c1-15-6-8-17(9-7-15)20(24)21-16(2)19(18-5-4-14-25-18)23-12-10-22(3)11-13-23/h4-9,14,16,19H,10-13H2,1-3H3,(H,21,24)/p+1/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -3.82694  SlogP: 1.84192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839309  Sterimol/B1: 3.45848  Sterimol/B2: 4.04195  Sterimol/B3: 4.58555
  Sterimol/B4: 5.89309  Sterimol/L: 18.5814 
 
 Surface and Volume Properties
  Accessible surface: 632.278  Positive charged surface: 443.202  Negative charged surface: 189.075  Volume: 368.75
  Hydrophobic surface: 569.638  Hydrophilic surface: 62.64
 
 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:


MMs02021631
IFLAB-ZINC04139355