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NCID-ZINC01755897

 MMsINC code: MMs02364573
Type: Neutral
Formula: C9H18BrNO2S
SMILES:   BrCCCS(=O)(=O)NC1CCCCC1
InChI:   InChI=1/C9H18BrNO2S/c10-7-4-8-14(12,13)11-9-5-2-1-3-6-9/h9,11H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.18196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.218 g/mol  logS: -2.16544  SlogP: 2.0235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859208  Sterimol/B1: 3.00152  Sterimol/B2: 3.11878  Sterimol/B3: 3.3251
  Sterimol/B4: 5.67854  Sterimol/L: 14.2493 
 
 Surface and Volume Properties
  Accessible surface: 460.53  Positive charged surface: 262.688  Negative charged surface: 197.842  Volume: 228.25
  Hydrophobic surface: 282.097  Hydrophilic surface: 178.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.