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ASINEX-ZINC03461868

 MMsINC code: MMs00288805
Type: Ionized
Formula: C13H21N2O2S+
SMILES:   s1cccc1CC(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C13H20N2O2S/c16-13(11-12-3-1-10-18-12)14-4-2-5-15-6-8-17-9-7-15/h1,3,10H,2,4-9,11H2,(H,14,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.389 g/mol  logS: -1.7659  SlogP: -0.28803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471626  Sterimol/B1: 2.31447  Sterimol/B2: 3.70512  Sterimol/B3: 4.15604
  Sterimol/B4: 4.50812  Sterimol/L: 16.9732 
 
 Surface and Volume Properties
  Accessible surface: 531.039  Positive charged surface: 388.136  Negative charged surface: 142.903  Volume: 268
  Hydrophobic surface: 451.655  Hydrophilic surface: 79.384
 
 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:


MMs00288804
ASINEX-ZINC03461868