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ENAMINE-ZINC05423627

 MMsINC code: MMs01611348
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(=O)(=O)(N)c1cc(C(=O)NC(C)C)c(OC)cc1
InChI:   InChI=1/C11H16N2O4S/c1-7(2)13-11(14)9-6-8(18(12,15)16)4-5-10(9)17-3/h4-7H,1-3H3,(H,13,14)(H2,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -2.46242  SlogP: 0.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876777  Sterimol/B1: 2.00817  Sterimol/B2: 4.65938  Sterimol/B3: 5.78482
  Sterimol/B4: 6.0729  Sterimol/L: 12.5617 
 
 Surface and Volume Properties
  Accessible surface: 490.921  Positive charged surface: 313.923  Negative charged surface: 176.998  Volume: 238.125
  Hydrophobic surface: 281.327  Hydrophilic surface: 209.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01611349
ENAMINE-ZINC05423627