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PUBCHEM-ZINC06591674

 MMsINC code: MMs03810643
Type: Ionized
Formula: C12H21N2OS+
SMILES:   s1ccnc1C([NH+]1CCOCC1)(CC)CC
InChI:   InChI=1/C12H20N2OS/c1-3-12(4-2,11-13-5-10-16-11)14-6-8-15-9-7-14/h5,10H,3-4,6-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -1.28283  SlogP: 1.385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430183  Sterimol/B1: 2.04967  Sterimol/B2: 2.45062  Sterimol/B3: 6.34056
  Sterimol/B4: 7.42533  Sterimol/L: 12.0903 
 
 Surface and Volume Properties
  Accessible surface: 437.603  Positive charged surface: 329.222  Negative charged surface: 108.381  Volume: 250.125
  Hydrophobic surface: 373.305  Hydrophilic surface: 64.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03810642
PUBCHEM-ZINC06591674