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PUBCHEM-ZINC05557567

 MMsINC code: MMs03306157
Type: Ionized
Formula: C19H21ClNOS+
SMILES:   Clc1cc\2c(Sc3cc(OC)ccc3/C/2=C\CC[NH+](C)C)cc1
InChI:   InChI=1/C19H20ClNOS/c1-21(2)10-4-5-15-16-8-7-14(22-3)12-19(16)23-18-9-6-13(20)11-17(15)18/h5-9,11-12H,4,10H2,1-3H3/p+1/b15-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.902 g/mol  logS: -4.78589  SlogP: 3.59679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159591  Sterimol/B1: 3.70363  Sterimol/B2: 4.44665  Sterimol/B3: 4.53156
  Sterimol/B4: 8.96797  Sterimol/L: 14.4066 
 
 Surface and Volume Properties
  Accessible surface: 602.727  Positive charged surface: 400.174  Negative charged surface: 202.553  Volume: 339.125
  Hydrophobic surface: 499.02  Hydrophilic surface: 103.707
 
 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:


MMs03306156
PUBCHEM-ZINC05557567