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NCID-ZINC01751558

 MMsINC code: MMs02362309
Type: Ionized
Formula: C7H12NO3S-
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)/p-1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=32.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.243 g/mol  logS: -1.97346  SlogP: -0.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181266  Sterimol/B1: 2.97708  Sterimol/B2: 3.292  Sterimol/B3: 3.82751
  Sterimol/B4: 5.52706  Sterimol/L: 11.0388 
 
 Surface and Volume Properties
  Accessible surface: 380.655  Positive charged surface: 208.464  Negative charged surface: 172.191  Volume: 174.5
  Hydrophobic surface: 143.328  Hydrophilic surface: 237.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02362308
NCID-ZINC01751558