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IFLAB-ZINC04228028

 MMsINC code: MMs02028240
Type: Neutral
Formula: C6H9NO3S
SMILES:   S1CCNC(=O)C1CC(O)=O
InChI:   InChI=1/C6H9NO3S/c8-5(9)3-4-6(10)7-1-2-11-4/h4H,1-3H2,(H,7,10)(H,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.208 g/mol  logS: -0.78159  SlogP: -0.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800242  Sterimol/B1: 2.57113  Sterimol/B2: 3.31732  Sterimol/B3: 3.62908
  Sterimol/B4: 4.25386  Sterimol/L: 11.0876 
 
 Surface and Volume Properties
  Accessible surface: 331.886  Positive charged surface: 223.332  Negative charged surface: 108.554  Volume: 146.625
  Hydrophobic surface: 146.689  Hydrophilic surface: 185.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02028241
IFLAB-ZINC04228028