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AURORAFEINCHEMIE-ZINC04089964

 MMsINC code: MMs00468474
Type: Neutral
Formula: C9H16N2O3S
SMILES:   S(CCC(NC(=O)NC1CC1)C(O)=O)C
InChI:   InChI=1/C9H16N2O3S/c1-15-5-4-7(8(12)13)11-9(14)10-6-2-3-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.98589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.304 g/mol  logS: -1.3462  SlogP: 0.6543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597509  Sterimol/B1: 2.09282  Sterimol/B2: 2.94124  Sterimol/B3: 3.09269
  Sterimol/B4: 8.68762  Sterimol/L: 13.982 
 
 Surface and Volume Properties
  Accessible surface: 478.475  Positive charged surface: 298.956  Negative charged surface: 179.52  Volume: 218.75
  Hydrophobic surface: 253.105  Hydrophilic surface: 225.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00468475
AURORAFEINCHEMIE-ZINC04089964