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NCID-ZINC01606170

 MMsINC code: MMs02258187
Type: Neutral
Formula: C5H10BrNO3S
SMILES:   BrCS(=O)(=O)N1CCOCC1
InChI:   InChI=1/C5H10BrNO3S/c6-5-11(8,9)7-1-3-10-4-2-7/h1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.109 g/mol  logS: -0.56509  SlogP: 0.0008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.326958  Sterimol/B1: 2.3201  Sterimol/B2: 2.63606  Sterimol/B3: 3.69987
  Sterimol/B4: 4.84413  Sterimol/L: 10.6307 
 
 Surface and Volume Properties
  Accessible surface: 358.734  Positive charged surface: 199.297  Negative charged surface: 159.437  Volume: 170.125
  Hydrophobic surface: 196.539  Hydrophilic surface: 162.195
 
 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: no related molecules available.