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PUBCHEM-ZINC03620420

 MMsINC code: MMs03024074
Type: Ionized
Formula: C13H19N2OS+
SMILES:   s1nc(OCC[NH2+]CCCC)c2c1cccc2
InChI:   InChI=1/C13H18N2OS/c1-2-3-8-14-9-10-16-13-11-6-4-5-7-12(11)17-15-13/h4-7,14H,2-3,8-10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.374 g/mol  logS: -3.0814  SlogP: 2.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438831  Sterimol/B1: 2.75752  Sterimol/B2: 2.83314  Sterimol/B3: 3.77267
  Sterimol/B4: 6.62649  Sterimol/L: 15.9523 
 
 Surface and Volume Properties
  Accessible surface: 521.988  Positive charged surface: 401.016  Negative charged surface: 115.67  Volume: 256.875
  Hydrophobic surface: 448.382  Hydrophilic surface: 73.606
 
 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:


MMs03024073
PUBCHEM-ZINC03620420