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IBS-ZINC02299741

MMsINC code: MMs01827223

Type: Neutral
Formula: C11H13NO4S
SMILES:   S(O)(=O)(=O)CC(NC(=O)C=C)c1ccccc1
InChI:   InChI=1/C11H13NO4S/c1-2-11(13)12-10(8-17(14,15)16)9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,12,13)(H,14,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -2.04779  SlogP: 0.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133309  Sterimol/B1: 2.32147  Sterimol/B2: 3.0089  Sterimol/B3: 3.8716
  Sterimol/B4: 7.25948  Sterimol/L: 12.8923 
 
 Surface and Volume Properties
  Accessible surface: 449.177  Positive charged surface: 229.486  Negative charged surface: 219.691  Volume: 221.25
  Hydrophobic surface: 288.89  Hydrophilic surface: 160.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01827224
IBS-ZINC02299741