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NCID-ZINC01720141

 MMsINC code: MMs02345132
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(ONC(OCC)=O)(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H11NO5S/c1-2-14-9(11)10-15-16(12,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -2.46865  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849667  Sterimol/B1: 3.07785  Sterimol/B2: 3.4372  Sterimol/B3: 3.87523
  Sterimol/B4: 6.00678  Sterimol/L: 13.6585 
 
 Surface and Volume Properties
  Accessible surface: 445.564  Positive charged surface: 231.286  Negative charged surface: 214.279  Volume: 204.25
  Hydrophobic surface: 283.463  Hydrophilic surface: 162.101
 
 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.