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ASINEX-ZINC01232033

 MMsINC code: MMs00233415
Type: Neutral
Formula: C4H9NO3S
SMILES:   S1(=O)(=O)CC(N)C(O)C1
InChI:   InChI=1/C4H9NO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2,5H2/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.186 g/mol  logS: 0.66063  SlogP: -1.897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315177  Sterimol/B1: 2.109  Sterimol/B2: 2.84245  Sterimol/B3: 3.18926
  Sterimol/B4: 5.1259  Sterimol/L: 8.27048 
 
 Surface and Volume Properties
  Accessible surface: 294.793  Positive charged surface: 183.871  Negative charged surface: 110.922  Volume: 120.75
  Hydrophobic surface: 120.429  Hydrophilic surface: 174.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00233416
ASINEX-ZINC01232033