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IFLAB-ZINC02458725

 MMsINC code: MMs01991508
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(N(C)c1cc(ncc1)C(O)=O)CCC
InChI:   InChI=1/C10H14N2O4S/c1-3-6-17(15,16)12(2)8-4-5-11-9(7-8)10(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=45.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -0.6916  SlogP: 0.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543238  Sterimol/B1: 2.26472  Sterimol/B2: 3.86639  Sterimol/B3: 4.52964
  Sterimol/B4: 5.39887  Sterimol/L: 15.106 
 
 Surface and Volume Properties
  Accessible surface: 457.171  Positive charged surface: 294.335  Negative charged surface: 162.836  Volume: 224.375
  Hydrophobic surface: 259.544  Hydrophilic surface: 197.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01991509
IFLAB-ZINC02458725