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ENAMINE-ZINC06881372

 MMsINC code: MMs01709633
Type: Ionized
Formula: C21H23ClN3OS+
SMILES:   Clc1ccccc1CNC(=O)C[NH+]1CC(CCC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C21H22ClN3OS/c22-17-8-2-1-6-15(17)12-23-20(26)14-25-11-5-7-16(13-25)21-24-18-9-3-4-10-19(18)27-21/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,26)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.954 g/mol  logS: -4.91204  SlogP: 3.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476069  Sterimol/B1: 2.8381  Sterimol/B2: 3.81343  Sterimol/B3: 4.00087
  Sterimol/B4: 6.80501  Sterimol/L: 20.9953 
 
 Surface and Volume Properties
  Accessible surface: 673.98  Positive charged surface: 402.196  Negative charged surface: 271.784  Volume: 376.375
  Hydrophobic surface: 595.476  Hydrophilic surface: 78.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01709632
ENAMINE-ZINC06881372