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ASINEX-ZINC04134859

 MMsINC code: MMs00309655
Type: Ionized
Formula: C20H22N3O2S+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C[NH+]2CCOCC2)cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-14-2-7-17-18(12-14)26-20(22-17)15-3-5-16(6-4-15)21-19(24)13-23-8-10-25-11-9-23/h2-7,12H,8-11,13H2,1H3,(H,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -5.59664  SlogP: 2.12532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177374  Sterimol/B1: 3.56824  Sterimol/B2: 3.64081  Sterimol/B3: 4.07345
  Sterimol/B4: 4.82511  Sterimol/L: 22.0317 
 
 Surface and Volume Properties
  Accessible surface: 648.329  Positive charged surface: 433.753  Negative charged surface: 214.576  Volume: 356.625
  Hydrophobic surface: 551.324  Hydrophilic surface: 97.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00309654
ASINEX-ZINC04134859