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ASINEX-ZINC01363398

 MMsINC code: MMs00247555
Type: Neutral
Formula: C22H25ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2c3CCCCc3ccc2)cc1
InChI:   InChI=1/C22H25ClN2O3S/c23-18-10-12-19(13-11-18)29(27,28)25-14-4-7-17(15-25)22(26)24-21-9-3-6-16-5-1-2-8-20(16)21/h3,6,9-13,17H,1-2,4-5,7-8,14-15H2,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.972 g/mol  logS: -5.90081  SlogP: 4.25814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133743  Sterimol/B1: 2.4761  Sterimol/B2: 2.71854  Sterimol/B3: 7.43627
  Sterimol/B4: 7.75875  Sterimol/L: 16.4011 
 
 Surface and Volume Properties
  Accessible surface: 663.718  Positive charged surface: 382.146  Negative charged surface: 281.572  Volume: 392.375
  Hydrophobic surface: 582.742  Hydrophilic surface: 80.976
 
 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.