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PUBCHEM-ZINC03620423

 MMsINC code: MMs03024078
Type: Ionized
Formula: C14H21N2OS+
SMILES:   s1nc(OCCC[NH+](CC)CC)c2c1cccc2
InChI:   InChI=1/C14H20N2OS/c1-3-16(4-2)10-7-11-17-14-12-8-5-6-9-13(12)18-15-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.401 g/mol  logS: -3.02434  SlogP: 1.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542695  Sterimol/B1: 2.27353  Sterimol/B2: 2.95921  Sterimol/B3: 4.90267
  Sterimol/B4: 6.10789  Sterimol/L: 16.135 
 
 Surface and Volume Properties
  Accessible surface: 546.832  Positive charged surface: 403.152  Negative charged surface: 137.14  Volume: 275.25
  Hydrophobic surface: 461.195  Hydrophilic surface: 85.637
 
 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:


MMs03024077
PUBCHEM-ZINC03620423