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NIH-ZINC00251461

MMsINC code: MMs02520792

Type: Ionized
Formula: C15H25N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(C)C)C
InChI:   InChI=1/C15H24N2O2S/c1-11(2)15(18)16-12(3)14(13-5-4-10-20-13)17-6-8-19-9-7-17/h4-5,10-12,14H,6-9H2,1-3H3,(H,16,18)/p+1/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.443 g/mol  logS: -2.24077  SlogP: 0.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181089  Sterimol/B1: 2.54543  Sterimol/B2: 2.56876  Sterimol/B3: 5.67647
  Sterimol/B4: 8.14859  Sterimol/L: 13.5379 
 
 Surface and Volume Properties
  Accessible surface: 526.68  Positive charged surface: 376.065  Negative charged surface: 150.615  Volume: 302.375
  Hydrophobic surface: 420.487  Hydrophilic surface: 106.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs02520791
NIH-ZINC00251461