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PUBCHEM-ZINC00676893

 MMsINC code: MMs02725783
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1c(cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C)C
InChI:   InChI=1/C21H25ClN2O4S/c1-15-12-18(13-16(2)21(15)22)28-14-20(25)23-17-6-8-19(9-7-17)29(26,27)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.15463  SlogP: 4.14894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262355  Sterimol/B1: 2.42054  Sterimol/B2: 3.88415  Sterimol/B3: 4.21317
  Sterimol/B4: 7.0657  Sterimol/L: 22.4696 
 
 Surface and Volume Properties
  Accessible surface: 712.917  Positive charged surface: 429.066  Negative charged surface: 283.851  Volume: 394.25
  Hydrophobic surface: 604.82  Hydrophilic surface: 108.097
 
 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.