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NCID-ZINC01751558

 MMsINC code: MMs02362308
Type: Neutral
Formula: C7H13NO3S
SMILES:   S(C(CC)C(O)=O)C(C(=O)N)C
InChI:   InChI=1/C7H13NO3S/c1-3-5(7(10)11)12-4(2)6(8)9/h4-5H,3H2,1-2H3,(H2,8,9)(H,10,11)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=32.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.251 g/mol  logS: -1.71301  SlogP: 0.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141698  Sterimol/B1: 2.50955  Sterimol/B2: 3.23437  Sterimol/B3: 3.3874
  Sterimol/B4: 5.47864  Sterimol/L: 11.6215 
 
 Surface and Volume Properties
  Accessible surface: 380.049  Positive charged surface: 232.785  Negative charged surface: 147.264  Volume: 175.375
  Hydrophobic surface: 132.355  Hydrophilic surface: 247.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02362309
NCID-ZINC01751558