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PUBCHEM-ZINC01843605

 MMsINC code: MMs02822653
Type: Ionized
Formula: C18H20ClN2OS+
SMILES:   Clc1cc(O)c2Sc3c(CC([NH+]4CCNCC4)c2c1)cccc3
InChI:   InChI=1/C18H19ClN2OS/c19-13-10-14-15(21-7-5-20-6-8-21)9-12-3-1-2-4-17(12)23-18(14)16(22)11-13/h1-4,10-11,15,20,22H,5-9H2/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.89 g/mol  logS: -4.54919  SlogP: 2.37757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185228  Sterimol/B1: 2.25251  Sterimol/B2: 4.21116  Sterimol/B3: 4.72486
  Sterimol/B4: 9.00529  Sterimol/L: 13.7378 
 
 Surface and Volume Properties
  Accessible surface: 550.657  Positive charged surface: 325.427  Negative charged surface: 225.229  Volume: 320.625
  Hydrophobic surface: 450.737  Hydrophilic surface: 99.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02822652
PUBCHEM-ZINC01843605