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ENAMINE-ZINC05557981

MMsINC code: MMs01621547

Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H25ClN2O3S/c22-19-11-10-18(21(25)23-13-12-17-8-4-3-5-9-17)16-20(19)28(26,27)24-14-6-1-2-7-15-24/h3-5,8-11,16H,1-2,6-7,12-15H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.96415  SlogP: 3.87717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335807  Sterimol/B1: 3.26878  Sterimol/B2: 3.63471  Sterimol/B3: 3.72926
  Sterimol/B4: 6.62349  Sterimol/L: 20.8739 
 
 Surface and Volume Properties
  Accessible surface: 674.772  Positive charged surface: 393.061  Negative charged surface: 281.71  Volume: 383.875
  Hydrophobic surface: 586.597  Hydrophilic surface: 88.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.