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ENAMINE-ZINC03566515

 MMsINC code: MMs01511774
Type: Neutral
Formula: C21H20ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(Oc1cc2OC(=O)C=C(c2cc1)C)=O
InChI:   InChI=1/C21H20ClNO6S/c1-4-23(5-2)30(26,27)15-7-9-18(22)17(12-15)21(25)28-14-6-8-16-13(3)10-20(24)29-19(16)11-14/h6-12H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.911 g/mol  logS: -6.51773  SlogP: 3.912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459109  Sterimol/B1: 3.06071  Sterimol/B2: 3.59232  Sterimol/B3: 4.88595
  Sterimol/B4: 7.99019  Sterimol/L: 19.4259 
 
 Surface and Volume Properties
  Accessible surface: 673.862  Positive charged surface: 345.012  Negative charged surface: 328.85  Volume: 387.875
  Hydrophobic surface: 498.18  Hydrophilic surface: 175.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.