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CHEMBLOCK-ZINC04784439

 MMsINC code: MMs00579828
Type: Ionized
Formula: C21H25ClN3O2S+
SMILES:   Clc1ccc(N2C(=O)C(NCC3CC[NH+](CC3)Cc3sccc3)CC2=O)cc1
InChI:   InChI=1/C21H24ClN3O2S/c22-16-3-5-17(6-4-16)25-20(26)12-19(21(25)27)23-13-15-7-9-24(10-8-15)14-18-2-1-11-28-18/h1-6,11,15,19,23H,7-10,12-14H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.969 g/mol  logS: -4.47706  SlogP: 2.3845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803831  Sterimol/B1: 3.12833  Sterimol/B2: 3.37571  Sterimol/B3: 4.99553
  Sterimol/B4: 7.79346  Sterimol/L: 18.0558 
 
 Surface and Volume Properties
  Accessible surface: 694.718  Positive charged surface: 398.489  Negative charged surface: 296.229  Volume: 391.875
  Hydrophobic surface: 605.28  Hydrophilic surface: 89.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00579827
CHEMBLOCK-ZINC04784439