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PUBCHEM-ZINC01426094

 MMsINC code: MMs02804804
Type: Neutral
Formula: C26H23ClN2O5S
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2cc(S(=O)(=O)C)cc
c2)c1C
InChI:   InChI=1/C26H23ClN2O5S/c1-16-22(15-25(30)28-19-5-4-6-21(13-19)35(3,32)33)23-14-20(34-2)11-12-24(23)29(16)26(31)17-7-9-18(27)10-8-17/h4-14H,15H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.998 g/mol  logS: -6.99421  SlogP: 4.88489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623474  Sterimol/B1: 3.20677  Sterimol/B2: 3.92453  Sterimol/B3: 4.26093
  Sterimol/B4: 10.7677  Sterimol/L: 21.3654 
 
 Surface and Volume Properties
  Accessible surface: 791.331  Positive charged surface: 409.156  Negative charged surface: 380.225  Volume: 454.375
  Hydrophobic surface: 654.237  Hydrophilic surface: 137.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.