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NCID-ZINC01735278

 MMsINC code: MMs02357367
Type: Neutral
Formula: C8H19NO3S2
SMILES:   S(S(O)(=O)=O)CC(NCCCC)(C)C
InChI:   InChI=1/C8H19NO3S2/c1-4-5-6-9-8(2,3)7-13-14(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.376 g/mol  logS: -2.18045  SlogP: 1.125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146436  Sterimol/B1: 3.32804  Sterimol/B2: 3.63229  Sterimol/B3: 4.27092
  Sterimol/B4: 5.67116  Sterimol/L: 12.1427 
 
 Surface and Volume Properties
  Accessible surface: 425.775  Positive charged surface: 259.273  Negative charged surface: 166.501  Volume: 219
  Hydrophobic surface: 237.205  Hydrophilic surface: 188.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.