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PUBCHEM-ZINC00276843

 MMsINC code: MMs02649016
Type: Ionized
Formula: C16H21N2OS+
SMILES:   s1cccc1C[NH+]1CCN(CC1)c1cc(OC)ccc1
InChI:   InChI=1/C16H20N2OS/c1-19-15-5-2-4-14(12-15)18-9-7-17(8-10-18)13-16-6-3-11-20-16/h2-6,11-12H,7-10,13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.423 g/mol  logS: -2.95958  SlogP: 1.9282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557828  Sterimol/B1: 2.55283  Sterimol/B2: 3.16713  Sterimol/B3: 3.79165
  Sterimol/B4: 6.54525  Sterimol/L: 16.3036 
 
 Surface and Volume Properties
  Accessible surface: 541.863  Positive charged surface: 380.4  Negative charged surface: 161.463  Volume: 295.5
  Hydrophobic surface: 503.228  Hydrophilic surface: 38.635
 
 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:


MMs02649015
PUBCHEM-ZINC00276843