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PUBCHEM-ZINC00743053

 MMsINC code: MMs02735731
Type: Neutral
Formula: C28H32ClFN4O3S
SMILES:   Clc1cc(NC(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2sc(cc2)C)ccc1
F
InChI:   InChI=1/C28H32ClFN4O3S/c1-21-7-9-24(38-21)19-34(18-22-5-3-2-4-6-22)27(35)20-33(12-11-32-13-15-37-16-14-32)28(36)31-23-8-10-26(30)25(29)17-23/h2-10,17H,11-16,18-20H2,1H3,(H,31,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.106 g/mol  logS: -6.26328  SlogP: 5.77692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206148  Sterimol/B1: 3.09935  Sterimol/B2: 3.66336  Sterimol/B3: 6.42044
  Sterimol/B4: 11.2616  Sterimol/L: 18.2777 
 
 Surface and Volume Properties
  Accessible surface: 872.228  Positive charged surface: 519.859  Negative charged surface: 352.369  Volume: 515.625
  Hydrophobic surface: 804.958  Hydrophilic surface: 67.27
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02735732
PUBCHEM-ZINC00743053