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MAYBRIDGE-ZINC00115970

 MMsINC code: MMs02134257
Type: Neutral
Formula: C9H11NO4S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)COC
InChI:   InChI=1/C9H11NO4S/c1-13-5-7(11)10-8-6(3-4-15-8)9(12)14-2/h3-4H,5H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -2.07635  SlogP: 1.1196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157512  Sterimol/B1: 2.37514  Sterimol/B2: 2.37536  Sterimol/B3: 3.65162
  Sterimol/B4: 6.10435  Sterimol/L: 14.3794 
 
 Surface and Volume Properties
  Accessible surface: 439.047  Positive charged surface: 305.686  Negative charged surface: 133.361  Volume: 200.625
  Hydrophobic surface: 357.436  Hydrophilic surface: 81.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.