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PUBCHEM-ZINC06063140

 MMsINC code: MMs03518939
Type: Neutral
Formula: C20H24N3O2S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1[nH]c2[n+](c1)ccc(c2)C
InChI:   InChI=1/C20H23N3O2S/c1-15-8-10-22-14-19(21-20(22)11-15)17-6-3-7-18(12-17)26(24,25)23-9-4-5-16(2)13-23/h3,6-8,10-12,14,16H,4-5,9,13H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -5.32148  SlogP: 3.14942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839865  Sterimol/B1: 3.42944  Sterimol/B2: 4.16749  Sterimol/B3: 5.88133
  Sterimol/B4: 6.09111  Sterimol/L: 18.0409 
 
 Surface and Volume Properties
  Accessible surface: 623.139  Positive charged surface: 420.462  Negative charged surface: 202.677  Volume: 353.25
  Hydrophobic surface: 473.581  Hydrophilic surface: 149.558
 
 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.