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PUBCHEM-ZINC05935041

 MMsINC code: MMs03452548
Type: Ionized
Formula: C14H19N2OS+
SMILES:   s1nc(OCC[NH+]2CCCCC2)c2c1cccc2
InChI:   InChI=1/C14H18N2OS/c1-4-8-16(9-5-1)10-11-17-14-12-6-2-3-7-13(12)18-15-14/h2-3,6-7H,1,4-5,8-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -2.9223  SlogP: 1.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108754  Sterimol/B1: 2.49623  Sterimol/B2: 3.19194  Sterimol/B3: 4.62488
  Sterimol/B4: 6.37344  Sterimol/L: 14.0894 
 
 Surface and Volume Properties
  Accessible surface: 503.044  Positive charged surface: 391.779  Negative charged surface: 105.438  Volume: 260.125
  Hydrophobic surface: 464.343  Hydrophilic surface: 38.701
 
 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:


MMs03452547
PUBCHEM-ZINC05935041