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ENAMINE-ZINC06553649

 MMsINC code: MMs01673286
Type: Neutral
Formula: C21H18ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChI:   InChI=1/C21H18ClNO4S/c22-16-6-12-20(13-7-16)28(25,26)15-14-21(24)23-17-8-10-19(11-9-17)27-18-4-2-1-3-5-18/h1-13H,14-15H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.897 g/mol  logS: -5.92092  SlogP: 4.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442582  Sterimol/B1: 3.1815  Sterimol/B2: 3.49235  Sterimol/B3: 4.88237
  Sterimol/B4: 6.32393  Sterimol/L: 21.7741 
 
 Surface and Volume Properties
  Accessible surface: 680.09  Positive charged surface: 328.513  Negative charged surface: 351.577  Volume: 367.5
  Hydrophobic surface: 581.693  Hydrophilic surface: 98.397
 
 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.