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ENAMINE-ZINC05258781

 MMsINC code: MMs01603034
Type: Tautomer
Formula: C4H8BrNO3S
SMILES:   BrC1S(=O)(=O)CC(N)C1O
InChI:   InChI=1/C4H8BrNO3S/c5-4-3(7)2(6)1-10(4,8)9/h2-4,7H,1,6H2/t2-,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=42.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.082 g/mol  logS: -0.31363  SlogP: -0.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309114  Sterimol/B1: 2.48743  Sterimol/B2: 2.89301  Sterimol/B3: 3.69009
  Sterimol/B4: 5.31927  Sterimol/L: 8.62392 
 
 Surface and Volume Properties
  Accessible surface: 323.017  Positive charged surface: 159.247  Negative charged surface: 163.77  Volume: 145.75
  Hydrophobic surface: 93.3555  Hydrophilic surface: 229.6615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01603033
ENAMINE-ZINC05258781