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ENAMINE-ZINC03251517

 MMsINC code: MMs01330896
Type: Neutral
Formula: C20H22Cl2N2O4S
SMILES:   Clc1c(NC(=O)c2ccc(S(=O)(=O)N3CC(OC(C3)C)C)cc2)c(Cl)ccc1C
InChI:   InChI=1/C20H22Cl2N2O4S/c1-12-4-9-17(21)19(18(12)22)23-20(25)15-5-7-16(8-6-15)29(26,27)24-10-13(2)28-14(3)11-24/h4-9,13-14H,10-11H2,1-3H3,(H,23,25)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.378 g/mol  logS: -5.84338  SlogP: 4.35202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809662  Sterimol/B1: 2.80068  Sterimol/B2: 3.01678  Sterimol/B3: 5.97447
  Sterimol/B4: 6.67076  Sterimol/L: 19.0909 
 
 Surface and Volume Properties
  Accessible surface: 691.829  Positive charged surface: 357.181  Negative charged surface: 334.648  Volume: 391.625
  Hydrophobic surface: 558.849  Hydrophilic surface: 132.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.