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ENAMINE-ZINC03547221

 MMsINC code: MMs01501378
Type: Neutral
Formula: C19H20Cl2N2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CC(OC(C1)C)C)C(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C19H20Cl2N2O4S/c1-12-10-23(11-13(2)27-12)28(25,26)18-9-14(3-8-17(18)21)19(24)22-16-6-4-15(20)5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,22,24)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.351 g/mol  logS: -5.68291  SlogP: 4.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855269  Sterimol/B1: 3.20296  Sterimol/B2: 4.23271  Sterimol/B3: 4.85231
  Sterimol/B4: 5.89002  Sterimol/L: 19.5679 
 
 Surface and Volume Properties
  Accessible surface: 631.315  Positive charged surface: 320.343  Negative charged surface: 310.972  Volume: 372.125
  Hydrophobic surface: 490.574  Hydrophilic surface: 140.741
 
 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.