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CHEMSTAR-ZINC04121905

 MMsINC code: MMs01106864
Type: Neutral
Formula: C26H28ClN3O2S
SMILES:   Clc1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C26H28ClN3O2S/c1-26(2,3)19-8-6-18(7-9-19)24(31)28-20-10-11-22(21(27)17-20)29-12-14-30(15-13-29)25(32)23-5-4-16-33-23/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.048 g/mol  logS: -7.82614  SlogP: 5.9137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029326  Sterimol/B1: 2.91116  Sterimol/B2: 4.01608  Sterimol/B3: 4.7608
  Sterimol/B4: 6.86182  Sterimol/L: 22.3609 
 
 Surface and Volume Properties
  Accessible surface: 775.426  Positive charged surface: 433.881  Negative charged surface: 341.545  Volume: 454.25
  Hydrophobic surface: 644.019  Hydrophilic surface: 131.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.