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PUBCHEM-ZINC04960309

 MMsINC code: MMs03186423
Type: Neutral
Formula: C15H27N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NS(=O)(=O)CC)C
InChI:   InChI=1/C15H27N3O2S2/c1-4-17-8-10-18(11-9-17)15(14-7-6-12-21-14)13(3)16-22(19,20)5-2/h6-7,12-13,15-16H,4-5,8-11H2,1-3H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.532 g/mol  logS: -1.89982  SlogP: 1.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116166  Sterimol/B1: 3.1028  Sterimol/B2: 3.44365  Sterimol/B3: 4.55589
  Sterimol/B4: 9.18909  Sterimol/L: 14.9224 
 
 Surface and Volume Properties
  Accessible surface: 576.987  Positive charged surface: 376.192  Negative charged surface: 200.795  Volume: 328.625
  Hydrophobic surface: 447.332  Hydrophilic surface: 129.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs03186424
PUBCHEM-ZINC04960309