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ASINEX-ZINC00280977

 MMsINC code: MMs00107187
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)=48.7002 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: 0.0270021  Sterimol/B1: 3.03724  Sterimol/B2: 3.18129  Sterimol/B3: 3.20718
  Sterimol/B4: 4.40162  Sterimol/L: 17.4362 
 
 Surface and Volume Properties
  Accessible surface: 523.058  Positive charged surface: 349.564  Negative charged surface: 173.495  Volume: 263.25
  Hydrophobic surface: 432.327  Hydrophilic surface: 90.731
 
 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:


MMs00107186
ASINEX-ZINC00280977