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CHEMDIV-ZINC04874248

 MMsINC code: MMs00959227
Type: Ionized
Formula: C22H25ClN3OS+
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CCCCC1
InChI:   InChI=1/C22H24ClN3OS/c23-21-10-9-20(28-21)19-15-17(16-7-2-3-8-18(16)25-19)22(27)24-11-6-14-26-12-4-1-5-13-26/h2-3,7-10,15H,1,4-6,11-14H2,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.981 g/mol  logS: -6.01225  SlogP: 3.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058941  Sterimol/B1: 2.56429  Sterimol/B2: 3.96134  Sterimol/B3: 4.71753
  Sterimol/B4: 12.5156  Sterimol/L: 17.4465 
 
 Surface and Volume Properties
  Accessible surface: 711.937  Positive charged surface: 425.653  Negative charged surface: 281.156  Volume: 393.75
  Hydrophobic surface: 632.334  Hydrophilic surface: 79.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00959226
CHEMDIV-ZINC04874248