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NCID-ZINC01557393

 MMsINC code: MMs02220582
Type: Neutral
Formula: C16H31NO2S
SMILES:   S1(=O)(=O)CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=553.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.495 g/mol  logS: -4.3109  SlogP: 3.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.651665  Sterimol/B1: 3.32277  Sterimol/B2: 4.91597  Sterimol/B3: 5.09655
  Sterimol/B4: 6.63259  Sterimol/L: 10.9011 
 
 Surface and Volume Properties
  Accessible surface: 461.517  Positive charged surface: 331.429  Negative charged surface: 130.087  Volume: 290.875
  Hydrophobic surface: 399.253  Hydrophilic surface: 62.264
 
 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


MMs02220583
NCID-ZINC01557393