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NANOSIN-ZINC04257941

 MMsINC code: MMs02205591
Type: Ionized
Formula: C26H42N2O6S+2
SMILES:   S(=O)(=O)(c1ccc(OCC(O)C[NH+](CC)CC)cc1)c1ccc(OCC(O)C[NH+](CC
)CC)cc1
InChI:   InChI=1/C26H40N2O6S/c1-5-27(6-2)17-21(29)19-33-23-9-13-25(14-10-23)35(31,32)26-15-11-24(12-16-26)34-20-22(30)18-28(7-3)8-4/h9-16,21-22,29-30H,5-8,17-20H2,1-4H3/p+2/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.696 g/mol  logS: -4.10095  SlogP: -0.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278937  Sterimol/B1: 4.11042  Sterimol/B2: 4.26479  Sterimol/B3: 5.00349
  Sterimol/B4: 8.57144  Sterimol/L: 26.8129 
 
 Surface and Volume Properties
  Accessible surface: 897.998  Positive charged surface: 626.039  Negative charged surface: 271.959  Volume: 508.625
  Hydrophobic surface: 652.704  Hydrophilic surface: 245.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02205590
NANOSIN-ZINC04257941