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PUBCHEM-ZINC03622753

 MMsINC code: MMs03024782
Type: Ionized
Formula: C18H22NOS+
SMILES:   s1c2c(c3c1cccc3)cccc2COCCC[NH+](C)C
InChI:   InChI=1/C18H21NOS/c1-19(2)11-6-12-20-13-14-7-5-9-16-15-8-3-4-10-17(15)21-18(14)16/h3-5,7-10H,6,11-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -4.92346  SlogP: 3.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045339  Sterimol/B1: 2.82577  Sterimol/B2: 3.6397  Sterimol/B3: 5.25175
  Sterimol/B4: 6.197  Sterimol/L: 16.7086 
 
 Surface and Volume Properties
  Accessible surface: 576.132  Positive charged surface: 407.996  Negative charged surface: 158.04  Volume: 311.75
  Hydrophobic surface: 507.103  Hydrophilic surface: 69.029
 
 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:


MMs03024781
PUBCHEM-ZINC03622753