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ENAMINE-ZINC03331911

 MMsINC code: MMs01377275
Type: Neutral
Formula: C7H15NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C7H15NO4S/c1-5(2)4-6(7(9)10)8-13(3,11)12/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.73689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: -0.95426  SlogP: 0.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17991  Sterimol/B1: 2.5507  Sterimol/B2: 4.03646  Sterimol/B3: 4.08558
  Sterimol/B4: 5.11935  Sterimol/L: 11.1458 
 
 Surface and Volume Properties
  Accessible surface: 391.904  Positive charged surface: 230.891  Negative charged surface: 161.012  Volume: 185.5
  Hydrophobic surface: 193.741  Hydrophilic surface: 198.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01377276
ENAMINE-ZINC03331911