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NCID-ZINC01726547

MMsINC code: MMs02350262

Type: Neutral
Formula: C11H16N2O3S
SMILES:   S(=O)(=O)(CC(=O)NC(C)C)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O3S/c1-8(2)13-11(14)7-17(15,16)10-5-3-9(12)4-6-10/h3-6,8H,7,12H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -2.07344  SlogP: 0.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579862  Sterimol/B1: 2.45274  Sterimol/B2: 3.17625  Sterimol/B3: 4.31397
  Sterimol/B4: 4.89396  Sterimol/L: 15.7169 
 
 Surface and Volume Properties
  Accessible surface: 487.544  Positive charged surface: 298.257  Negative charged surface: 189.287  Volume: 233.625
  Hydrophobic surface: 288.918  Hydrophilic surface: 198.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.