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ASINEX-ZINC01232033

 MMsINC code: MMs00233416
Type: Ionized
Formula: C4H10NO3S+
SMILES:   S1(=O)(=O)CC([NH3+])C(O)C1
InChI:   InChI=1/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2/p+1/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=8.45296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.194 g/mol  logS: 0.68502  SlogP: -2.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.469933  Sterimol/B1: 2.4134  Sterimol/B2: 2.54693  Sterimol/B3: 4.34309
  Sterimol/B4: 4.62544  Sterimol/L: 8.34547 
 
 Surface and Volume Properties
  Accessible surface: 291.504  Positive charged surface: 196.817  Negative charged surface: 94.6869  Volume: 122.375
  Hydrophobic surface: 126.756  Hydrophilic surface: 164.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00233415
ASINEX-ZINC01232033