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ASINEX-ZINC00851138

 MMsINC code: MMs00192575
Type: Ionized
Formula: C21H22N3O2S+
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H21N3O2S/c25-18-8-6-16(7-9-18)14-19-20(26)22-21(27-19)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14,25H,10-13,15H2/p+1/b19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.50773  SlogP: 2.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559669  Sterimol/B1: 2.64914  Sterimol/B2: 3.38594  Sterimol/B3: 4.15985
  Sterimol/B4: 8.33638  Sterimol/L: 18.2142 
 
 Surface and Volume Properties
  Accessible surface: 660.666  Positive charged surface: 423.461  Negative charged surface: 237.204  Volume: 370.375
  Hydrophobic surface: 484.146  Hydrophilic surface: 176.52
 
 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:


MMs00192574
ASINEX-ZINC00851138