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CHEMDIV-ZINC03042922

 MMsINC code: MMs00907239
Type: Ionized
Formula: C18H26N3O2S+
SMILES:   S1CC(=O)Nc2cc(ccc12)C(=O)NCCC[NH+]1CCCCC1C
InChI:   InChI=1/C18H25N3O2S/c1-13-5-2-3-9-21(13)10-4-8-19-18(23)14-6-7-16-15(11-14)20-17(22)12-24-16/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,19,23)(H,20,22)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.05997  SlogP: 1.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275694  Sterimol/B1: 2.28164  Sterimol/B2: 2.46038  Sterimol/B3: 4.34369
  Sterimol/B4: 6.49381  Sterimol/L: 19.8391 
 
 Surface and Volume Properties
  Accessible surface: 634.401  Positive charged surface: 442.035  Negative charged surface: 192.366  Volume: 341.5
  Hydrophobic surface: 442.876  Hydrophilic surface: 191.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00907238
CHEMDIV-ZINC03042922