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IBS-ZINC00623373

 MMsINC code: MMs01755498
Type: Ionized
Formula: C20H23ClN3O3S+
SMILES:   Clc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C20H22ClN3O3S/c1-26-18-7-4-15(12-17(18)21)19(25)23-20(28)22-16-5-2-14(3-6-16)13-24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.941 g/mol  logS: -5.74157  SlogP: 2.1569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296252  Sterimol/B1: 3.72052  Sterimol/B2: 3.84394  Sterimol/B3: 4.08935
  Sterimol/B4: 7.03027  Sterimol/L: 22.2665 
 
 Surface and Volume Properties
  Accessible surface: 715.155  Positive charged surface: 456.839  Negative charged surface: 258.316  Volume: 390.875
  Hydrophobic surface: 555.868  Hydrophilic surface: 159.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01755497
IBS-ZINC00623373