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NCID-ZINC01588720

 MMsINC code: MMs02244171
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(=O)(=O)(NOC)c1ccccc1C(OC)=O
InChI:   InChI=1/C9H11NO5S/c1-14-9(11)7-5-3-4-6-8(7)16(12,13)10-15-2/h3-6,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -2.14179  SlogP: 0.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239486  Sterimol/B1: 2.48216  Sterimol/B2: 3.66387  Sterimol/B3: 4.32292
  Sterimol/B4: 7.97365  Sterimol/L: 10.7643 
 
 Surface and Volume Properties
  Accessible surface: 431.351  Positive charged surface: 284.514  Negative charged surface: 146.838  Volume: 204.5
  Hydrophobic surface: 338.602  Hydrophilic surface: 92.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.