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ENAMINE-ZINC03317342

 MMsINC code: MMs01367818
Type: Neutral
Formula: C21H22Cl2N2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(OCC(=O)NCc1ccc(Cl)cc1)=O
InChI:   InChI=1/C21H22Cl2N2O5S/c22-17-7-4-15(5-8-17)13-24-20(26)14-30-21(27)16-6-9-18(23)19(12-16)31(28,29)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13-14H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.388 g/mol  logS: -5.84337  SlogP: 3.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280924  Sterimol/B1: 3.47812  Sterimol/B2: 4.17961  Sterimol/B3: 4.374
  Sterimol/B4: 5.23354  Sterimol/L: 23.8924 
 
 Surface and Volume Properties
  Accessible surface: 745.159  Positive charged surface: 400.647  Negative charged surface: 344.511  Volume: 409
  Hydrophobic surface: 598.764  Hydrophilic surface: 146.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.