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ASINEX-ZINC03865992

 MMsINC code: MMs00290822
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-/m1/s1

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Potential Energy
Epot(MMFF94)=12.9705 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: 0.249432  Sterimol/B1: 2.36343  Sterimol/B2: 2.99759  Sterimol/B3: 3.15707
  Sterimol/B4: 5.68697  Sterimol/L: 8.29313 
 
 Surface and Volume Properties
  Accessible surface: 299.992  Positive charged surface: 198.209  Negative charged surface: 101.783  Volume: 123.25
  Hydrophobic surface: 112.058  Hydrophilic surface: 187.934
 
 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:


MMs00290821
ASINEX-ZINC03865992