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ENAMINE-ZINC03384242

 MMsINC code: MMs01409171
Type: Neutral
Formula: C23H20ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)C)cc1C(OC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C)=O
InChI:   InChI=1/C23H20ClNO6S/c1-15(30-23(27)20-14-19(32(2,28)29)12-13-21(20)24)22(26)25-16-8-10-18(11-9-16)31-17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.933 g/mol  logS: -6.74794  SlogP: 4.7198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620848  Sterimol/B1: 2.23888  Sterimol/B2: 3.45754  Sterimol/B3: 5.63046
  Sterimol/B4: 10.0361  Sterimol/L: 19.5038 
 
 Surface and Volume Properties
  Accessible surface: 758.091  Positive charged surface: 373.877  Negative charged surface: 384.213  Volume: 413.125
  Hydrophobic surface: 613.907  Hydrophilic surface: 144.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.