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NCID-ZINC01557392

 MMsINC code: MMs02220580
Type: Neutral
Formula: C12H23NO2S
SMILES:   S1(=O)(=O)CCN(CC1)C1CCCCCCC1
InChI:   InChI=1/C12H23NO2S/c14-16(15)10-8-13(9-11-16)12-6-4-2-1-3-5-7-12/h12H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.387 g/mol  logS: -2.25002  SlogP: 1.8297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140325  Sterimol/B1: 3.13215  Sterimol/B2: 3.59906  Sterimol/B3: 3.64184
  Sterimol/B4: 4.18897  Sterimol/L: 13.3141 
 
 Surface and Volume Properties
  Accessible surface: 431.679  Positive charged surface: 297.671  Negative charged surface: 134.009  Volume: 237.25
  Hydrophobic surface: 359.286  Hydrophilic surface: 72.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02220581
NCID-ZINC01557392