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ACROSORGANICS-ZINC02539634

 MMsINC code: MMs00014114
Type: Neutral
Formula: C7H13NO4S
SMILES:   S(CC(NC(=O)C)C(O)=O)CCO
InChI:   InChI=1/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.25 g/mol  logS: -0.55565  SlogP: -0.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058342  Sterimol/B1: 2.13338  Sterimol/B2: 2.60189  Sterimol/B3: 3.34074
  Sterimol/B4: 7.64149  Sterimol/L: 12.7007 
 
 Surface and Volume Properties
  Accessible surface: 424.776  Positive charged surface: 281.838  Negative charged surface: 142.938  Volume: 184.375
  Hydrophobic surface: 213.928  Hydrophilic surface: 210.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00014115
ACROSORGANICS-ZINC02539634