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PUBCHEM-ZINC00960357

 MMsINC code: MMs02744491
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1cc(nc1N1CC(OC(C1)C)C)-c1cc(NC(=O)CCc2ccccc2)ccc1
InChI:   InChI=1/C24H27N3O2S/c1-17-14-27(15-18(2)29-17)24-26-22(16-30-24)20-9-6-10-21(13-20)25-23(28)12-11-19-7-4-3-5-8-19/h3-10,13,16-18H,11-12,14-15H2,1-2H3,(H,25,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.03812  SlogP: 4.99497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292634  Sterimol/B1: 2.15039  Sterimol/B2: 3.83356  Sterimol/B3: 5.53723
  Sterimol/B4: 5.66416  Sterimol/L: 23.4342 
 
 Surface and Volume Properties
  Accessible surface: 746.328  Positive charged surface: 465.336  Negative charged surface: 280.992  Volume: 413.375
  Hydrophobic surface: 627.588  Hydrophilic surface: 118.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.