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PUBCHEM-ZINC02574773

 MMsINC code: MMs02903451
Type: Ionized
Formula: C21H26N3O3S+
SMILES:   s1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C21H25N3O3S/c1-16-4-6-17(7-5-16)20(25)23-19(15-18-3-2-14-28-18)21(26)22-8-9-24-10-12-27-13-11-24/h2-7,14-15H,8-13H2,1H3,(H,22,26)(H,23,25)/p+1/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.523 g/mol  logS: -4.48842  SlogP: 0.85872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628424  Sterimol/B1: 3.08346  Sterimol/B2: 3.25337  Sterimol/B3: 3.61036
  Sterimol/B4: 11.9086  Sterimol/L: 17.1229 
 
 Surface and Volume Properties
  Accessible surface: 698.654  Positive charged surface: 453.36  Negative charged surface: 245.294  Volume: 390.375
  Hydrophobic surface: 603.801  Hydrophilic surface: 94.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02903450
PUBCHEM-ZINC02574773