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PUBCHEM-ZINC02529189

 MMsINC code: MMs02893947
Type: Ionized
Formula: C7H10NO4S-
SMILES:   S1CC(N(C1)C(OCC)=O)C(=O)[O-]
InChI:   InChI=1/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=7.67066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -1.16366  SlogP: -0.7323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791408  Sterimol/B1: 3.03265  Sterimol/B2: 3.44447  Sterimol/B3: 4.17235
  Sterimol/B4: 4.36467  Sterimol/L: 11.749 
 
 Surface and Volume Properties
  Accessible surface: 385.92  Positive charged surface: 224.943  Negative charged surface: 160.977  Volume: 171.375
  Hydrophobic surface: 196.002  Hydrophilic surface: 189.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02893946
PUBCHEM-ZINC02529189