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ENAMINE-ZINC03364330

 MMsINC code: MMs01397692
Type: Neutral
Formula: C26H26N6O3S
SMILES:   S(CC(=O)Nc1cc(C)c(NC(=O)c2ccccc2)cc1OC)c1nnc(n1CC)-c1ccncc1
InChI:   InChI=1/C26H26N6O3S/c1-4-32-24(18-10-12-27-13-11-18)30-31-26(32)36-16-23(33)28-21-14-17(2)20(15-22(21)35-3)29-25(34)19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.599 g/mol  logS: -7.43253  SlogP: 4.92652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.006892  Sterimol/B1: 2.45119  Sterimol/B2: 2.47642  Sterimol/B3: 3.35799
  Sterimol/B4: 9.05232  Sterimol/L: 26.1346 
 
 Surface and Volume Properties
  Accessible surface: 824.223  Positive charged surface: 542.54  Negative charged surface: 281.683  Volume: 466.25
  Hydrophobic surface: 652.914  Hydrophilic surface: 171.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.