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ENAMINE-ZINC03620554

 MMsINC code: MMs01526031
Type: Neutral
Formula: C21H25ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCC(=O)NCCc1ccccc1)=O
InChI:   InChI=1/C21H25ClN2O5S/c1-3-24(4-2)30(27,28)19-14-17(10-11-18(19)22)21(26)29-15-20(25)23-13-12-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.959 g/mol  logS: -5.07082  SlogP: 2.88617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338801  Sterimol/B1: 2.84129  Sterimol/B2: 3.06684  Sterimol/B3: 5.54792
  Sterimol/B4: 6.28474  Sterimol/L: 22.6373 
 
 Surface and Volume Properties
  Accessible surface: 730.137  Positive charged surface: 426.754  Negative charged surface: 303.383  Volume: 408.5
  Hydrophobic surface: 548.908  Hydrophilic surface: 181.229
 
 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.