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ENAMINE-ZINC02638198

 MMsINC code: MMs01267089
Type: Neutral
Formula: C19H17NO5S2
SMILES:   s1cccc1S(=O)(=O)NC(CC(O)=O)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C19H17NO5S2/c21-18(22)13-17(20-27(23,24)19-10-5-11-26-19)14-6-4-9-16(12-14)25-15-7-2-1-3-8-15/h1-12,17,20H,13H2,(H,21,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=56.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.479 g/mol  logS: -4.61624  SlogP: 4.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137795  Sterimol/B1: 4.15999  Sterimol/B2: 4.52328  Sterimol/B3: 5.31687
  Sterimol/B4: 6.46249  Sterimol/L: 16.9641 
 
 Surface and Volume Properties
  Accessible surface: 615.9  Positive charged surface: 317.772  Negative charged surface: 298.128  Volume: 348.875
  Hydrophobic surface: 474.65  Hydrophilic surface: 141.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01267090
ENAMINE-ZINC02638198