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ENAMINE-ZINC05258783

 MMsINC code: MMs01603036
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-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5924 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: 0.305017  Sterimol/B1: 2.75524  Sterimol/B2: 3.01488  Sterimol/B3: 3.60274
  Sterimol/B4: 5.41729  Sterimol/L: 8.95855 
 
 Surface and Volume Properties
  Accessible surface: 326.153  Positive charged surface: 152.012  Negative charged surface: 174.141  Volume: 147
  Hydrophobic surface: 85.8897  Hydrophilic surface: 240.2633
 
 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:


MMs01603035
ENAMINE-ZINC05258783