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CHEMBRIDGE-ZINC02865251

 MMsINC code: MMs00729184
Type: Neutral
Formula: C15H17N2OS+
SMILES:   s1c2c([n+](c1)CC(=O)N(CC=C)CC=C)cccc2
InChI:   InChI=1/C15H17N2OS/c1-3-9-16(10-4-2)15(18)11-17-12-19-14-8-6-5-7-13(14)17/h3-8,12H,1-2,9-11H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.99865  SlogP: 2.6558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138593  Sterimol/B1: 2.39541  Sterimol/B2: 3.48781  Sterimol/B3: 4.20819
  Sterimol/B4: 8.90995  Sterimol/L: 12.726 
 
 Surface and Volume Properties
  Accessible surface: 509.263  Positive charged surface: 294.957  Negative charged surface: 214.306  Volume: 274.5
  Hydrophobic surface: 368.755  Hydrophilic surface: 140.508
 
 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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Ions/Tautomers related molecules: no related molecules available.