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PUBCHEM-ZINC06279944

 MMsINC code: MMs03655185
Type: Neutral
Formula: C23H29N3O2S
SMILES:   s1cc(nc1C)-c1n(CCc2ccc(OC)cc2)c(C)c(c1)C(=O)NCC(C)C
InChI:   InChI=1/C23H29N3O2S/c1-15(2)13-24-23(27)20-12-22(21-14-29-17(4)25-21)26(16(20)3)11-10-18-6-8-19(28-5)9-7-18/h6-9,12,14-15H,10-11,13H2,1-5H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -4.01803  SlogP: 5.13191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023129  Sterimol/B1: 2.08551  Sterimol/B2: 2.09618  Sterimol/B3: 4.34396
  Sterimol/B4: 10.7919  Sterimol/L: 21.6359 
 
 Surface and Volume Properties
  Accessible surface: 727.26  Positive charged surface: 458.199  Negative charged surface: 269.062  Volume: 410.875
  Hydrophobic surface: 622.563  Hydrophilic surface: 104.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.