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IFLAB-ZINC04228029

 MMsINC code: MMs02028242
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-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1712 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: 0.0800164  Sterimol/B1: 2.57003  Sterimol/B2: 3.31777  Sterimol/B3: 3.62964
  Sterimol/B4: 4.2543  Sterimol/L: 11.0878 
 
 Surface and Volume Properties
  Accessible surface: 332.165  Positive charged surface: 223.253  Negative charged surface: 108.912  Volume: 146.5
  Hydrophobic surface: 146.448  Hydrophilic surface: 185.717
 
 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


MMs02028243
IFLAB-ZINC04228029