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PUBCHEM-ZINC01552231

 MMsINC code: MMs02814276
Type: Ionized
Formula: C15H28N3O4S2+
SMILES:   S(=O)(=O)(N(C(C)C)CC[NH2+]C(C)C)c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C15H27N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,12-13,16-17H,10-11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.538 g/mol  logS: -2.18781  SlogP: 0.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769982  Sterimol/B1: 2.43401  Sterimol/B2: 3.38131  Sterimol/B3: 4.73186
  Sterimol/B4: 8.06344  Sterimol/L: 18.0486 
 
 Surface and Volume Properties
  Accessible surface: 629.425  Positive charged surface: 380.939  Negative charged surface: 248.486  Volume: 353.875
  Hydrophobic surface: 388.689  Hydrophilic surface: 240.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02814275
PUBCHEM-ZINC01552231