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PUBCHEM-ZINC03620421

 MMsINC code: MMs03024076
Type: Ionized
Formula: C14H21N2OS+
SMILES:   s1nc(OCC[NH+](CC)CC)c2c1cc(cc2)C
InChI:   InChI=1/C14H20N2OS/c1-4-16(5-2)8-9-17-14-12-7-6-11(3)10-13(12)18-15-14/h6-7,10H,4-5,8-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.401 g/mol  logS: -3.29649  SlogP: 1.90822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650153  Sterimol/B1: 2.50263  Sterimol/B2: 4.40477  Sterimol/B3: 4.87409
  Sterimol/B4: 5.64683  Sterimol/L: 15.0447 
 
 Surface and Volume Properties
  Accessible surface: 523.852  Positive charged surface: 393.224  Negative charged surface: 124.934  Volume: 272.125
  Hydrophobic surface: 443.983  Hydrophilic surface: 79.869
 
 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:


MMs03024075
PUBCHEM-ZINC03620421