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TIMTEC-ZINC01069789

 MMsINC code: MMs03946869
Type: Neutral
Formula: C26H27N5O2S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(ccc1C)-c1nnc(N2CCCCC2)c2c1cccc2
InChI:   InChI=1/C26H27N5O2S/c1-19-12-13-20(17-24(19)34(32,33)28-18-21-9-5-6-14-27-21)25-22-10-3-4-11-23(22)26(30-29-25)31-15-7-2-8-16-31/h3-6,9-14,17,28H,2,7-8,15-16,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.601 g/mol  logS: -6.04657  SlogP: 4.73542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534972  Sterimol/B1: 3.58335  Sterimol/B2: 4.11249  Sterimol/B3: 4.4679
  Sterimol/B4: 8.4394  Sterimol/L: 19.8823 
 
 Surface and Volume Properties
  Accessible surface: 761.73  Positive charged surface: 463.448  Negative charged surface: 285.709  Volume: 443.75
  Hydrophobic surface: 627.109  Hydrophilic surface: 134.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.