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ENAMINE-ZINC03437619

 MMsINC code: MMs01441774
Type: Neutral
Formula: C21H25ClN2O6S
SMILES:   Clc1cc(NC(=O)C(OC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C)c(OC)cc1
InChI:   InChI=1/C21H25ClN2O6S/c1-5-24(6-2)31(27,28)17-10-7-15(8-11-17)21(26)30-14(3)20(25)23-18-13-16(22)9-12-19(18)29-4/h7-14H,5-6H2,1-4H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.958 g/mol  logS: -5.4429  SlogP: 3.5631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422333  Sterimol/B1: 2.83322  Sterimol/B2: 4.75977  Sterimol/B3: 5.74141
  Sterimol/B4: 6.26053  Sterimol/L: 21.2254 
 
 Surface and Volume Properties
  Accessible surface: 747.208  Positive charged surface: 429.816  Negative charged surface: 317.393  Volume: 417.75
  Hydrophobic surface: 564.677  Hydrophilic surface: 182.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.