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PUBCHEM-ZINC02842794

 MMsINC code: MMs02935726
Type: Neutral
Formula: C24H25ClN2O3S2
SMILES:   Clc1ccc(SCCNC(=O)c2ccc(N(S(=O)(=O)C)Cc3ccccc3C)cc2)cc1
InChI:   InChI=1/C24H25ClN2O3S2/c1-18-5-3-4-6-20(18)17-27(32(2,29)30)22-11-7-19(8-12-22)24(28)26-15-16-31-23-13-9-21(25)10-14-23/h3-14H,15-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.06 g/mol  logS: -7.23642  SlogP: 5.40312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446162  Sterimol/B1: 3.12295  Sterimol/B2: 3.73287  Sterimol/B3: 5.37872
  Sterimol/B4: 6.48396  Sterimol/L: 21.9626 
 
 Surface and Volume Properties
  Accessible surface: 746.377  Positive charged surface: 369.831  Negative charged surface: 376.546  Volume: 438.5
  Hydrophobic surface: 604.883  Hydrophilic surface: 141.494
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.