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CHEMBRIDGE-ZINC00995213

 MMsINC code: MMs00650916
Type: Neutral
Formula: C28H28N4O3S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(=O)N)c1NC(=O)c1cc(nc2c1cccc2)-c1ccc
cc1C
InChI:   InChI=1/C28H28N4O3S/c1-5-32(6-2)28(35)24-17(4)23(25(29)33)27(36-24)31-26(34)20-15-22(18-12-8-7-11-16(18)3)30-21-14-10-9-13-19(20)21/h7-15H,5-6H2,1-4H3,(H2,29,33)(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.623 g/mol  logS: -8.03759  SlogP: 5.41334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361475  Sterimol/B1: 2.4253  Sterimol/B2: 4.92146  Sterimol/B3: 6.40761
  Sterimol/B4: 7.09258  Sterimol/L: 19.9399 
 
 Surface and Volume Properties
  Accessible surface: 783.579  Positive charged surface: 470.333  Negative charged surface: 303.299  Volume: 471.5
  Hydrophobic surface: 596.101  Hydrophilic surface: 187.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.