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NCID-ZINC01557393

 MMsINC code: MMs02220583
Type: Ionized
Formula: C16H32NO2S+
SMILES:   S1(=O)(=O)CC[NH+](CC1)C1CCCCCCCCCCC1
InChI:   InChI=1/C16H31NO2S/c18-20(19)14-12-17(13-15-20)16-10-8-6-4-2-1-3-5-7-9-11-16/h16H,1-15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.503 g/mol  logS: -4.28651  SlogP: 1.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332559  Sterimol/B1: 3.08668  Sterimol/B2: 4.31476  Sterimol/B3: 5.77664
  Sterimol/B4: 5.9695  Sterimol/L: 12.398 
 
 Surface and Volume Properties
  Accessible surface: 510.936  Positive charged surface: 381.601  Negative charged surface: 129.335  Volume: 317
  Hydrophobic surface: 432.088  Hydrophilic surface: 78.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02220582
NCID-ZINC01557393