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PUBCHEM-ZINC06520187

 MMsINC code: MMs03778700
Type: Ionized
Formula: C18H24N3O4S+
SMILES:   S(C=1N(COCC[NH+]2CCOCC2)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C18H23N3O4S/c1-14-16(22)19-18(23)21(17(14)26-15-5-3-2-4-6-15)13-25-12-9-20-7-10-24-11-8-20/h2-6H,7-13H2,1H3,(H,19,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -3.50763  SlogP: 0.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121584  Sterimol/B1: 2.63849  Sterimol/B2: 2.98822  Sterimol/B3: 5.08379
  Sterimol/B4: 8.35095  Sterimol/L: 14.786 
 
 Surface and Volume Properties
  Accessible surface: 592.123  Positive charged surface: 414.217  Negative charged surface: 177.906  Volume: 354.375
  Hydrophobic surface: 445.132  Hydrophilic surface: 146.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03778699
PUBCHEM-ZINC06520187