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ENAMINE-ZINC03323426

 MMsINC code: MMs01371547
Type: Neutral
Formula: C22H23ClN2O5S
SMILES:   Clc1ccc(cc1)CCNC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)Cc1occc1
InChI:   InChI=1/C22H23ClN2O5S/c1-29-19-8-10-21(11-9-19)31(27,28)25(15-20-3-2-14-30-20)16-22(26)24-13-12-17-4-6-18(23)7-5-17/h2-11,14H,12-13,15-16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.954 g/mol  logS: -5.60452  SlogP: 3.75777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091492  Sterimol/B1: 2.33493  Sterimol/B2: 2.81076  Sterimol/B3: 5.59939
  Sterimol/B4: 12.6882  Sterimol/L: 19.3762 
 
 Surface and Volume Properties
  Accessible surface: 741.228  Positive charged surface: 407.461  Negative charged surface: 333.768  Volume: 414.625
  Hydrophobic surface: 635.733  Hydrophilic surface: 105.495
 
 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.