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IFLAB-ZINC02458722

 MMsINC code: MMs01991506
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(=O)(=O)(N(C)c1cc(ncc1)C(O)=O)CC
InChI:   InChI=1/C9H12N2O4S/c1-3-16(14,15)11(2)7-4-5-10-8(6-7)9(12)13/h4-6H,3H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=45.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.48983  SlogP: 0.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477367  Sterimol/B1: 2.67303  Sterimol/B2: 3.63776  Sterimol/B3: 3.96689
  Sterimol/B4: 5.1716  Sterimol/L: 13.8229 
 
 Surface and Volume Properties
  Accessible surface: 422.842  Positive charged surface: 266.518  Negative charged surface: 156.324  Volume: 205.875
  Hydrophobic surface: 228.271  Hydrophilic surface: 194.571
 
 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


MMs01991507
IFLAB-ZINC02458722