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COMGENEX-ZINC04375947

 MMsINC code: MMs01134003
Type: Ionized
Formula: C17H28N3O3S+
SMILES:   s1cccc1C(=O)\N=C(/OCC(C)C)\NCCC[NH+]1CCOCC1
InChI:   InChI=1/C17H27N3O3S/c1-14(2)13-23-17(19-16(21)15-5-3-12-24-15)18-6-4-7-20-8-10-22-11-9-20/h3,5,12,14H,4,6-11,13H2,1-2H3,(H,18,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.495 g/mol  logS: -2.99408  SlogP: 0.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357179  Sterimol/B1: 2.63484  Sterimol/B2: 2.75491  Sterimol/B3: 3.83308
  Sterimol/B4: 11.0723  Sterimol/L: 18.0604 
 
 Surface and Volume Properties
  Accessible surface: 667.132  Positive charged surface: 487.999  Negative charged surface: 179.133  Volume: 352.5
  Hydrophobic surface: 536.807  Hydrophilic surface: 130.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01134002
COMGENEX-ZINC04375947