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ASINEX-ZINC03155643

 MMsINC code: MMs00287178
Type: Ionized
Formula: C14H20N3O2S+
SMILES:   s1c2cc(ccc2nc1N)C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C14H19N3O2S/c1-3-17(4-2)7-8-19-13(18)10-5-6-11-12(9-10)20-14(15)16-11/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.30226  SlogP: 0.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100029  Sterimol/B1: 2.55782  Sterimol/B2: 4.91896  Sterimol/B3: 5.12529
  Sterimol/B4: 5.16806  Sterimol/L: 15.5352 
 
 Surface and Volume Properties
  Accessible surface: 545.023  Positive charged surface: 366.208  Negative charged surface: 178.815  Volume: 284.5
  Hydrophobic surface: 346.809  Hydrophilic surface: 198.214
 
 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:


MMs00287177
ASINEX-ZINC03155643