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CHEMSTAR-ZINC04109736

 MMsINC code: MMs01104001
Type: Neutral
Formula: C26H28N4O2S2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C26H28N4O2S2/c1-18(2)19-5-7-20(8-6-19)24(31)28-26(33)27-21-9-11-22(12-10-21)29-13-15-30(16-14-29)25(32)23-4-3-17-34-23/h3-12,17-18H,13-16H2,1-2H3,(H2,27,28,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.668 g/mol  logS: -8.04012  SlogP: 4.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214602  Sterimol/B1: 2.32089  Sterimol/B2: 4.52169  Sterimol/B3: 5.38935
  Sterimol/B4: 5.43418  Sterimol/L: 25.375 
 
 Surface and Volume Properties
  Accessible surface: 793.631  Positive charged surface: 467.825  Negative charged surface: 325.807  Volume: 461.5
  Hydrophobic surface: 599.936  Hydrophilic surface: 193.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.