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BACHEM-ZINC01742333

 MMsINC code: MMs00482623
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(CCC(NC=O)C(O)=O)C
InChI:   InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -0.84888  SlogP: -0.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809034  Sterimol/B1: 2.92715  Sterimol/B2: 2.96385  Sterimol/B3: 3.92533
  Sterimol/B4: 4.65955  Sterimol/L: 11.6198 
 
 Surface and Volume Properties
  Accessible surface: 369.263  Positive charged surface: 228.606  Negative charged surface: 140.657  Volume: 159.375
  Hydrophobic surface: 170.269  Hydrophilic surface: 198.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00482624
BACHEM-ZINC01742333