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NIH-ZINC00240212

 MMsINC code: MMs02520704
Type: Ionized
Formula: C16H21N2OS+
SMILES:   s1cc(cc1)C[NH+]1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C16H20N2OS/c1-19-16-5-3-2-4-15(16)18-9-7-17(8-10-18)12-14-6-11-20-13-14/h2-6,11,13H,7-10,12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.80666  SlogP: 1.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736581  Sterimol/B1: 2.11113  Sterimol/B2: 3.01341  Sterimol/B3: 3.98746
  Sterimol/B4: 7.30408  Sterimol/L: 16.03 
 
 Surface and Volume Properties
  Accessible surface: 535.545  Positive charged surface: 371.339  Negative charged surface: 164.206  Volume: 294.75
  Hydrophobic surface: 503.335  Hydrophilic surface: 32.21
 
 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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Parent related molecule:


MMs02520703
NIH-ZINC00240212