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PUBCHEM-ZINC06227446

 MMsINC code: MMs03622515
Type: Ionized
Formula: C13H19N2O2S+
SMILES:   s1cccc1\C=C/C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C13H18N2O2S/c16-13(4-3-12-2-1-11-18-12)14-5-6-15-7-9-17-10-8-15/h1-4,11H,5-10H2,(H,14,16)/p+1/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.373 g/mol  logS: -2.00848  SlogP: -0.2074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569208  Sterimol/B1: 2.46886  Sterimol/B2: 2.61095  Sterimol/B3: 4.1452
  Sterimol/B4: 6.81369  Sterimol/L: 14.6934 
 
 Surface and Volume Properties
  Accessible surface: 501.894  Positive charged surface: 337.997  Negative charged surface: 163.897  Volume: 263.75
  Hydrophobic surface: 425.501  Hydrophilic surface: 76.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03622514
PUBCHEM-ZINC06227446