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FDA-ZINC00002264

 MMsINC code: MMs01724948
Type: Ionized
Formula: C18H19ClNOS+
SMILES:   Clc1cc2c(Sc3c(C=C2OCC[NH+](C)C)cccc3)cc1
InChI:   InChI=1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.875 g/mol  logS: -5.52612  SlogP: 3.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940666  Sterimol/B1: 2.89916  Sterimol/B2: 3.55059  Sterimol/B3: 5.39046
  Sterimol/B4: 7.60685  Sterimol/L: 15.175 
 
 Surface and Volume Properties
  Accessible surface: 585.253  Positive charged surface: 360.006  Negative charged surface: 225.247  Volume: 319.125
  Hydrophobic surface: 500.686  Hydrophilic surface: 84.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01724947
FDA-ZINC00002264