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PUBCHEM-ZINC06382327

 MMsINC code: MMs03697123
Type: Neutral
Formula: C9H20BrNO2S
SMILES:   BrCCCS(=O)(=O)CCN(CC)CC
InChI:   InChI=1/C9H20BrNO2S/c1-3-11(4-2)7-9-14(12,13)8-5-6-10/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.234 g/mol  logS: -1.54932  SlogP: 1.528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618861  Sterimol/B1: 2.11581  Sterimol/B2: 2.53923  Sterimol/B3: 4.46202
  Sterimol/B4: 6.63958  Sterimol/L: 15.3741 
 
 Surface and Volume Properties
  Accessible surface: 497.978  Positive charged surface: 290.905  Negative charged surface: 207.073  Volume: 242.125
  Hydrophobic surface: 299.209  Hydrophilic surface: 198.769
 
 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


MMs03697124
PUBCHEM-ZINC06382327