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ENAMINE-ZINC03331911

 MMsINC code: MMs01377276
Type: Ionized
Formula: C7H14NO4S-
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)/p-1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: -1.21471  SlogP: -1.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172831  Sterimol/B1: 3.07928  Sterimol/B2: 4.07864  Sterimol/B3: 4.11823
  Sterimol/B4: 4.40319  Sterimol/L: 11.0728 
 
 Surface and Volume Properties
  Accessible surface: 384.639  Positive charged surface: 202.64  Negative charged surface: 181.998  Volume: 185.375
  Hydrophobic surface: 201.357  Hydrophilic surface: 183.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01377275
ENAMINE-ZINC03331911