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CHEMSTAR-ZINC01263923

 MMsINC code: MMs01078151
Type: Neutral
Formula: C25H26N4O3S2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=S)NC(=O)c2cc(OCC)ccc2)cc1
InChI:   InChI=1/C25H26N4O3S2/c1-2-32-21-6-3-5-18(17-21)23(30)27-25(33)26-19-8-10-20(11-9-19)28-12-14-29(15-13-28)24(31)22-7-4-16-34-22/h3-11,16-17H,2,12-15H2,1H3,(H2,26,27,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.64 g/mol  logS: -6.91335  SlogP: 4.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272533  Sterimol/B1: 3.34853  Sterimol/B2: 3.51232  Sterimol/B3: 5.2297
  Sterimol/B4: 5.83582  Sterimol/L: 26.204 
 
 Surface and Volume Properties
  Accessible surface: 798.627  Positive charged surface: 471.593  Negative charged surface: 327.035  Volume: 450.125
  Hydrophobic surface: 611.878  Hydrophilic surface: 186.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.