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ENAMINE-ZINC03224090

 MMsINC code: MMs01315102
Type: Neutral
Formula: C25H28N6O2S
SMILES:   S(CC(=O)Nc1ccccc1C(=O)N)c1nnc(n1CCCCCC)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H28N6O2S/c1-2-3-4-9-14-31-24(19-15-27-20-12-7-5-10-17(19)20)29-30-25(31)34-16-22(32)28-21-13-8-6-11-18(21)23(26)33/h5-8,10-13,15,27H,2-4,9,14,16H2,1H3,(H2,26,33)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.605 g/mol  logS: -8.79928  SlogP: 5.1028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713837  Sterimol/B1: 2.45726  Sterimol/B2: 2.47229  Sterimol/B3: 6.17652
  Sterimol/B4: 11.5145  Sterimol/L: 20.2938 
 
 Surface and Volume Properties
  Accessible surface: 813.231  Positive charged surface: 503.002  Negative charged surface: 307.383  Volume: 454.75
  Hydrophobic surface: 554.195  Hydrophilic surface: 259.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.