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ENAMINE-ZINC03294732

 MMsINC code: MMs01355217
Type: Neutral
Formula: C22H25ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2Cc3c(CC2C(=O)NC2CCCCC2)cccc3)cc1
InChI:   InChI=1/C22H25ClN2O3S/c23-18-10-12-20(13-11-18)29(27,28)25-15-17-7-5-4-6-16(17)14-21(25)22(26)24-19-8-2-1-3-9-19/h4-7,10-13,19,21H,1-3,8-9,14-15H2,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.972 g/mol  logS: -5.62821  SlogP: 4.17087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122967  Sterimol/B1: 2.097  Sterimol/B2: 2.9564  Sterimol/B3: 5.86873
  Sterimol/B4: 10.0063  Sterimol/L: 16.4474 
 
 Surface and Volume Properties
  Accessible surface: 659.113  Positive charged surface: 389.644  Negative charged surface: 269.469  Volume: 389.25
  Hydrophobic surface: 598.684  Hydrophilic surface: 60.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.