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CHEMBRIDGE-ZINC00936967

 MMsINC code: MMs00645788
Type: Neutral
Formula: C26H24N4O4S
SMILES:   s1c2N=CN(CC(=O)N3CCCc4c3cccc4)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C26H24N4O4S/c1-16-22-25(35-23(16)24(32)28-18-10-4-6-12-20(18)34-2)27-15-29(26(22)33)14-21(31)30-13-7-9-17-8-3-5-11-19(17)30/h3-6,8,10-12,15H,7,9,13-14H2,1-2H3,(H,28,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.568 g/mol  logS: -6.55659  SlogP: 4.41239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050724  Sterimol/B1: 2.26166  Sterimol/B2: 4.33371  Sterimol/B3: 5.36021
  Sterimol/B4: 6.66842  Sterimol/L: 21.5045 
 
 Surface and Volume Properties
  Accessible surface: 758.198  Positive charged surface: 482.871  Negative charged surface: 275.326  Volume: 443
  Hydrophobic surface: 649.124  Hydrophilic surface: 109.074
 
 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.