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ENAMINE-ZINC06848518

MMsINC code: MMs01704947

Type: Neutral
Formula: C16H15NO6S
SMILES:   S(=O)(=O)(NCC1Oc2c(OC1)cccc2)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C16H15NO6S/c18-16(19)11-4-3-5-13(8-11)24(20,21)17-9-12-10-22-14-6-1-2-7-15(14)23-12/h1-8,12,17H,9-10H2,(H,18,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.363 g/mol  logS: -3.2362  SlogP: 1.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515513  Sterimol/B1: 3.4099  Sterimol/B2: 4.15585  Sterimol/B3: 4.24034
  Sterimol/B4: 5.57657  Sterimol/L: 16.9505 
 
 Surface and Volume Properties
  Accessible surface: 574.329  Positive charged surface: 315.957  Negative charged surface: 258.372  Volume: 297.25
  Hydrophobic surface: 382.746  Hydrophilic surface: 191.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01704948
ENAMINE-ZINC06848518