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PUBCHEM-ZINC00702070

 MMsINC code: MMs02731037
Type: Ionized
Formula: C22H28ClN2OS+
SMILES:   Clc1cc2c(Sc3c(CC2[NH+]2CCN(CC2)CC(O)CC)cccc3)cc1
InChI:   InChI=1/C22H27ClN2OS/c1-2-18(26)15-24-9-11-25(12-10-24)20-13-16-5-3-4-6-21(16)27-22-8-7-17(23)14-19(20)22/h3-8,14,18,20,26H,2,9-13,15H2,1H3/p+1/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.998 g/mol  logS: -5.36853  SlogP: 3.15527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099139  Sterimol/B1: 2.99948  Sterimol/B2: 4.69167  Sterimol/B3: 5.68642
  Sterimol/B4: 7.04688  Sterimol/L: 18.7343 
 
 Surface and Volume Properties
  Accessible surface: 674.441  Positive charged surface: 416.388  Negative charged surface: 258.053  Volume: 395.375
  Hydrophobic surface: 581.848  Hydrophilic surface: 92.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02731036
PUBCHEM-ZINC00702070