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PUBCHEM-ZINC05133722

 MMsINC code: MMs03208638
Type: Neutral
Formula: C9H19NO3S2
SMILES:   S(S(O)(=O)=O)CCNC1CCCCCC1
InChI:   InChI=1/C9H19NO3S2/c11-15(12,13)14-8-7-10-9-5-3-1-2-4-6-9/h9-10H,1-8H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.387 g/mol  logS: -2.46819  SlogP: 1.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939594  Sterimol/B1: 2.74251  Sterimol/B2: 2.91232  Sterimol/B3: 3.77358
  Sterimol/B4: 5.41884  Sterimol/L: 13.4526 
 
 Surface and Volume Properties
  Accessible surface: 451.513  Positive charged surface: 286.847  Negative charged surface: 164.666  Volume: 226.375
  Hydrophobic surface: 284.165  Hydrophilic surface: 167.348
 
 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.