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PUBCHEM-ZINC01845456

 MMsINC code: MMs02823782
Type: Neutral
Formula: C10H21NO3S2
SMILES:   S(S(O)(=O)=O)CCNC1CCCCCCC1
InChI:   InChI=1/C10H21NO3S2/c12-16(13,14)15-9-8-11-10-6-4-2-1-3-5-7-10/h10-11H,1-9H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.414 g/mol  logS: -2.98341  SlogP: 1.6592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126705  Sterimol/B1: 2.35041  Sterimol/B2: 3.2804  Sterimol/B3: 4.75129
  Sterimol/B4: 4.90149  Sterimol/L: 13.3452 
 
 Surface and Volume Properties
  Accessible surface: 466.885  Positive charged surface: 292.542  Negative charged surface: 174.343  Volume: 240
  Hydrophobic surface: 296.389  Hydrophilic surface: 170.496
 
 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.