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ENAMINE-ZINC05258781

 MMsINC code: MMs01603033
Type: Neutral
Formula: C4H9BrNO3S+
SMILES:   BrC1S(=O)(=O)CC([NH3+])C1O
InChI:   InChI=1/C4H8BrNO3S/c5-4-3(7)2(6)1-10(4,8)9/h2-4,7H,1,6H2/p+1/t2-,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=21.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.09 g/mol  logS: -0.28924  SlogP: -1.4729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309197  Sterimol/B1: 2.48856  Sterimol/B2: 2.99203  Sterimol/B3: 3.39873
  Sterimol/B4: 5.29495  Sterimol/L: 9.07534 
 
 Surface and Volume Properties
  Accessible surface: 327.7  Positive charged surface: 166.45  Negative charged surface: 161.25  Volume: 148.75
  Hydrophobic surface: 87.8678  Hydrophilic surface: 239.8322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01603034
ENAMINE-ZINC05258781