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PUBCHEM-ZINC01050395

 MMsINC code: MMs02761030
Type: Neutral
Formula: C25H20ClN3O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1occc1
InChI:   InChI=1/C25H20ClN3O5S/c26-21-13-12-17(15-23(21)35(32,33)29-18-7-2-1-3-8-18)24(30)28-22-11-5-4-10-20(22)25(31)27-16-19-9-6-14-34-19/h1-15,29H,16H2,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.97 g/mol  logS: -7.4166  SlogP: 5.1825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122462  Sterimol/B1: 2.41751  Sterimol/B2: 3.40902  Sterimol/B3: 8.4155
  Sterimol/B4: 8.80838  Sterimol/L: 18.9732 
 
 Surface and Volume Properties
  Accessible surface: 766.617  Positive charged surface: 372.25  Negative charged surface: 394.367  Volume: 438.875
  Hydrophobic surface: 612.929  Hydrophilic surface: 153.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.