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PUBCHEM-ZINC02879348

 MMsINC code: MMs02951743
Type: Neutral
Formula: C20H21ClN2O5S
SMILES:   Clc1ccc(OCCNC(=O)C2N(S(=O)(=O)c3ccc(cc3)C)C(=O)CC2)cc1
InChI:   InChI=1/C20H21ClN2O5S/c1-14-2-8-17(9-3-14)29(26,27)23-18(10-11-19(23)24)20(25)22-12-13-28-16-6-4-15(21)5-7-16/h2-9,18H,10-13H2,1H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.916 g/mol  logS: -5.1621  SlogP: 2.52332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557693  Sterimol/B1: 2.40845  Sterimol/B2: 3.39979  Sterimol/B3: 4.75309
  Sterimol/B4: 8.5288  Sterimol/L: 19.6463 
 
 Surface and Volume Properties
  Accessible surface: 705.544  Positive charged surface: 367.377  Negative charged surface: 338.166  Volume: 378.125
  Hydrophobic surface: 593.432  Hydrophilic surface: 112.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.