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PUBCHEM-ZINC05999298

 MMsINC code: MMs03483380
Type: Neutral
Formula: C19H21ClN3O2S+
SMILES:   Clc1ccc2[n+](cc([nH]2)-c2cc(S(=O)(=O)N3CC(CCC3)C)ccc2)c1
InChI:   InChI=1/C19H20ClN3O2S/c1-14-4-3-9-23(11-14)26(24,25)17-6-2-5-15(10-17)18-13-22-12-16(20)7-8-19(22)21-18/h2,5-8,10,12-14H,3-4,9,11H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.915 g/mol  logS: -5.58185  SlogP: 3.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046028  Sterimol/B1: 2.51339  Sterimol/B2: 5.21765  Sterimol/B3: 5.34853
  Sterimol/B4: 5.4943  Sterimol/L: 19.4861 
 
 Surface and Volume Properties
  Accessible surface: 632.529  Positive charged surface: 382.011  Negative charged surface: 250.518  Volume: 350.875
  Hydrophobic surface: 483.217  Hydrophilic surface: 149.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.