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PUBCHEM-ZINC06454171

 MMsINC code: MMs03742359
Type: Neutral
Formula: C20H22N3O2S+
SMILES:   S(CC(=O)NCC1OCCC1)c1[n+](c2c([nH]1)cccc2)-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c24-19(21-13-16-9-6-12-25-16)14-26-20-22-17-10-4-5-11-18(17)23(20)15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2,(H,21,24)/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -5.98879  SlogP: 2.8319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312801  Sterimol/B1: 2.47646  Sterimol/B2: 3.36191  Sterimol/B3: 3.464
  Sterimol/B4: 10.1166  Sterimol/L: 18.6148 
 
 Surface and Volume Properties
  Accessible surface: 657.407  Positive charged surface: 437.377  Negative charged surface: 220.03  Volume: 353.125
  Hydrophobic surface: 547.05  Hydrophilic surface: 110.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.