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CHEMBRIDGE-ZINC00955615

 MMsINC code: MMs00648475
Type: Neutral
Formula: C26H26N4O4S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3C(C)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C26H26N4O4S/c1-15(2)17-9-5-6-10-18(17)28-21(31)13-30-14-27-25-22(26(30)33)16(3)23(35-25)24(32)29-19-11-7-8-12-20(19)34-4/h5-12,14-15H,13H2,1-4H3,(H,28,31)(H,29,32)

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Potential Energy
Epot(MMFF94)=132.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.584 g/mol  logS: -7.46785  SlogP: 5.19512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449777  Sterimol/B1: 2.63595  Sterimol/B2: 3.56514  Sterimol/B3: 6.58437
  Sterimol/B4: 6.67867  Sterimol/L: 22.4125 
 
 Surface and Volume Properties
  Accessible surface: 793.251  Positive charged surface: 497.003  Negative charged surface: 296.248  Volume: 453.875
  Hydrophobic surface: 629.022  Hydrophilic surface: 164.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.