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PUBCHEM-ZINC06548263

 MMsINC code: MMs03791388
Type: Ionized
Formula: C21H23ClN3OS+
SMILES:   Clc1cc2c(scc2CC(=O)N2CCC[NH+](CC2)Cc2ccncc2)cc1
InChI:   InChI=1/C21H22ClN3OS/c22-18-2-3-20-19(13-18)17(15-27-20)12-21(26)25-9-1-8-24(10-11-25)14-16-4-6-23-7-5-16/h2-7,13,15H,1,8-12,14H2/p+1

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Potential Energy
Epot(MMFF94)=69.5505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.954 g/mol  logS: -4.45508  SlogP: 3.07597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087905  Sterimol/B1: 3.0066  Sterimol/B2: 4.03998  Sterimol/B3: 4.79956
  Sterimol/B4: 7.43707  Sterimol/L: 18.0122 
 
 Surface and Volume Properties
  Accessible surface: 663.64  Positive charged surface: 411.218  Negative charged surface: 248.468  Volume: 379.125
  Hydrophobic surface: 607.024  Hydrophilic surface: 56.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03791387
PUBCHEM-ZINC06548263