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ENAMINE-ZINC03241034

 MMsINC code: MMs01324802
Type: Neutral
Formula: C11H9NO5S
SMILES:   S1(=O)(=O)N(C2CCOC2=O)C(=O)c2c1cccc2
InChI:   InChI=1/C11H9NO5S/c13-10-7-3-1-2-4-9(7)18(15,16)12(10)8-5-6-17-11(8)14/h1-4,8H,5-6H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.261 g/mol  logS: -2.58525  SlogP: 0.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867247  Sterimol/B1: 2.76788  Sterimol/B2: 3.10673  Sterimol/B3: 4.28924
  Sterimol/B4: 5.65159  Sterimol/L: 12.9513 
 
 Surface and Volume Properties
  Accessible surface: 423.131  Positive charged surface: 211.018  Negative charged surface: 212.113  Volume: 209.75
  Hydrophobic surface: 272.616  Hydrophilic surface: 150.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.