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ENAMINE-ZINC03559700

MMsINC code: MMs01508285

Type: Neutral
Formula: C20H22Cl2N2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)c1ccc(Cl)cc1)C(=O)NC1CCC(O)CC1
InChI:   InChI=1/C20H22Cl2N2O4S/c1-24(16-7-3-14(21)4-8-16)29(27,28)19-12-13(2-11-18(19)22)20(26)23-15-5-9-17(25)10-6-15/h2-4,7-8,11-12,15,17,25H,5-6,9-10H2,1H3,(H,23,26)/t15-,17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.378 g/mol  logS: -5.49039  SlogP: 3.8518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835252  Sterimol/B1: 3.55675  Sterimol/B2: 3.82804  Sterimol/B3: 4.95996
  Sterimol/B4: 8.77764  Sterimol/L: 15.9762 
 
 Surface and Volume Properties
  Accessible surface: 658.451  Positive charged surface: 337.534  Negative charged surface: 320.917  Volume: 386.5
  Hydrophobic surface: 524.982  Hydrophilic surface: 133.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.