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ENAMINE-ZINC04218463

 MMsINC code: MMs01535415
Type: Neutral
Formula: C9H14N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc([nH]c1)C(O)=O
InChI:   InChI=1/C9H14N2O4S/c1-3-11(4-2)16(14,15)7-5-8(9(12)13)10-6-7/h5-6,10H,3-4H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=9.81422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.287 g/mol  logS: -0.5184  SlogP: 0.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134545  Sterimol/B1: 2.40521  Sterimol/B2: 2.47854  Sterimol/B3: 5.32982
  Sterimol/B4: 6.07949  Sterimol/L: 12.99 
 
 Surface and Volume Properties
  Accessible surface: 433.252  Positive charged surface: 254.711  Negative charged surface: 178.541  Volume: 213.375
  Hydrophobic surface: 189.433  Hydrophilic surface: 243.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01535416
ENAMINE-ZINC04218463