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CHEMBRIDGE-ZINC00956582

 MMsINC code: MMs00648648
Type: Neutral
Formula: C27H29N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1c(cccc1C(C)C)C(C)C)C2=O)-c1ccc(OC)cc1
InChI:   InChI=1/C27H29N3O3S/c1-16(2)20-7-6-8-21(17(3)4)25(20)29-23(31)13-30-15-28-26-24(27(30)32)22(14-34-26)18-9-11-19(33-5)12-10-18/h6-12,14-17H,13H2,1-5H3,(H,29,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -8.80176  SlogP: 6.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117345  Sterimol/B1: 2.17433  Sterimol/B2: 2.93205  Sterimol/B3: 5.63519
  Sterimol/B4: 11.1475  Sterimol/L: 15.7156 
 
 Surface and Volume Properties
  Accessible surface: 768.007  Positive charged surface: 482.447  Negative charged surface: 285.56  Volume: 457.875
  Hydrophobic surface: 608.676  Hydrophilic surface: 159.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.