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CHEMDIV-ZINC04960040

 MMsINC code: MMs00973883
Type: Ionized
Formula: C19H36N5O2S+3
SMILES:   s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)C(=O)NCC[NH+](C)C)C
InChI:   InChI=1/C19H33N5O2S/c1-5-23-10-12-24(13-11-23)17(16-7-6-14-27-16)15(2)21-19(26)18(25)20-8-9-22(3)4/h6-7,14-15,17H,5,8-13H2,1-4H3,(H,20,25)(H,21,26)/p+3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.596 g/mol  logS: -1.93401  SlogP: -3.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645909  Sterimol/B1: 1.98973  Sterimol/B2: 3.03926  Sterimol/B3: 5.52705
  Sterimol/B4: 10.2619  Sterimol/L: 20.3248 
 
 Surface and Volume Properties
  Accessible surface: 713.98  Positive charged surface: 565.358  Negative charged surface: 148.622  Volume: 411.875
  Hydrophobic surface: 507.107  Hydrophilic surface: 206.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00973882
CHEMDIV-ZINC04960040