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PUBCHEM-ZINC02548417

 MMsINC code: MMs02899226
Type: Neutral
Formula: C7H11NO3S
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)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.235 g/mol  logS: -1.04988  SlogP: 0.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250585  Sterimol/B1: 2.10653  Sterimol/B2: 2.38551  Sterimol/B3: 4.60806
  Sterimol/B4: 6.37899  Sterimol/L: 9.80398 
 
 Surface and Volume Properties
  Accessible surface: 345.509  Positive charged surface: 206.564  Negative charged surface: 138.944  Volume: 165.625
  Hydrophobic surface: 139.279  Hydrophilic surface: 206.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02899227
PUBCHEM-ZINC02548417