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ENAMINE-ZINC03450778

 MMsINC code: MMs01450362
Type: Neutral
Formula: C20H18ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)NCCC(OCC2=CC(Oc3c2ccc(c3)C)=O)=O)cc1
InChI:   InChI=1/C20H18ClNO6S/c1-13-2-7-17-14(11-20(24)28-18(17)10-13)12-27-19(23)8-9-22-29(25,26)16-5-3-15(21)4-6-16/h2-7,10-11,22H,8-9,12H2,1H3

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Potential Energy
Epot(MMFF94)=48.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.884 g/mol  logS: -5.91121  SlogP: 2.86262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292875  Sterimol/B1: 3.86709  Sterimol/B2: 3.97735  Sterimol/B3: 4.24465
  Sterimol/B4: 7.64624  Sterimol/L: 19.958 
 
 Surface and Volume Properties
  Accessible surface: 695.859  Positive charged surface: 337.318  Negative charged surface: 358.54  Volume: 372.125
  Hydrophobic surface: 508.758  Hydrophilic surface: 187.101
 
 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.