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PUBCHEM-ZINC02548417

 MMsINC code: MMs02899227
Type: Ionized
Formula: C7H10NO3S-
SMILES:   S1CN(C=O)C(C(=O)[O-])C1(C)C
InChI:   InChI=1/C7H11NO3S/c1-7(2)5(6(10)11)8(3-9)4-12-7/h3,5H,4H2,1-2H3,(H,10,11)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=29.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -1.31033  SlogP: -0.9538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339907  Sterimol/B1: 2.16687  Sterimol/B2: 2.46085  Sterimol/B3: 4.6696
  Sterimol/B4: 6.09629  Sterimol/L: 9.95356 
 
 Surface and Volume Properties
  Accessible surface: 345.648  Positive charged surface: 186.964  Negative charged surface: 158.684  Volume: 165
  Hydrophobic surface: 144.692  Hydrophilic surface: 200.956
 
 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:


MMs02899226
PUBCHEM-ZINC02548417