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ASINEX-ZINC04476149

 MMsINC code: MMs00339808
Type: Ionized
Formula: C11H17N2OS+
SMILES:   s1cccc1C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C11H16N2OS/c14-11(10-4-3-9-15-10)12-5-8-13-6-1-2-7-13/h3-4,9H,1-2,5-8H2,(H,12,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.336 g/mol  logS: -1.76356  SlogP: 0.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631855  Sterimol/B1: 2.95462  Sterimol/B2: 2.9812  Sterimol/B3: 3.83129
  Sterimol/B4: 4.30491  Sterimol/L: 14.7725 
 
 Surface and Volume Properties
  Accessible surface: 457.436  Positive charged surface: 309.161  Negative charged surface: 148.275  Volume: 225.375
  Hydrophobic surface: 386.868  Hydrophilic surface: 70.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00339807
ASINEX-ZINC04476149