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PUBCHEM-ZINC02015809

 MMsINC code: MMs02852092
Type: Ionized
Formula: C7H12NO4S-
SMILES:   S(C(CC(=O)[O-])C)CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C7H13NO4S/c1-4(2-6(9)10)13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/p-1/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.242 g/mol  logS: -0.9711  SlogP: -3.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114744  Sterimol/B1: 2.05993  Sterimol/B2: 2.57998  Sterimol/B3: 3.88244
  Sterimol/B4: 5.8232  Sterimol/L: 12.3754 
 
 Surface and Volume Properties
  Accessible surface: 395.928  Positive charged surface: 224.83  Negative charged surface: 171.098  Volume: 178.875
  Hydrophobic surface: 130.175  Hydrophilic surface: 265.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs02852091
PUBCHEM-ZINC02015809