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ENAMINE-ZINC03553896

 MMsINC code: MMs01505269
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1cc(C)c(NC(=O)\C=C\c2cc(S(=O)(=O)N3CCOCC3)c(OC)cc2)cc1
InChI:   InChI=1/C21H23ClN2O5S/c1-15-13-17(22)5-6-18(15)23-21(25)8-4-16-3-7-19(28-2)20(14-16)30(26,27)24-9-11-29-12-10-24/h3-8,13-14H,9-12H2,1-2H3,(H,23,25)/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.943 g/mol  logS: -5.01087  SlogP: 3.32982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377103  Sterimol/B1: 2.33807  Sterimol/B2: 3.91227  Sterimol/B3: 5.71101
  Sterimol/B4: 6.18706  Sterimol/L: 21.5572 
 
 Surface and Volume Properties
  Accessible surface: 702.78  Positive charged surface: 418.514  Negative charged surface: 284.266  Volume: 398
  Hydrophobic surface: 600.802  Hydrophilic surface: 101.978
 
 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.