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ANALYTICONDISCOVERY-ZINC03840621

 MMsINC code: MMs00027448
Type: Neutral
Formula: C28H39N3O3S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1-c1ccccc1)C)
C
InChI:   InChI=1/C28H39N3O3S/c1-18(26(33)29-11-12-31-13-15-34-16-14-31)21-9-10-28(3)17-22-24(19(2)23(28)25(21)32)30-27(35-22)20-7-5-4-6-8-20/h4-8,18-19,21,23,25,32H,9-17H2,1-3H3,(H,29,33)/t18-,19-,21-,23+,25-,28-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.704 g/mol  logS: -5.51981  SlogP: 3.94757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024145  Sterimol/B1: 2.17766  Sterimol/B2: 2.67365  Sterimol/B3: 4.41121
  Sterimol/B4: 6.69313  Sterimol/L: 25.9905 
 
 Surface and Volume Properties
  Accessible surface: 802.413  Positive charged surface: 570.378  Negative charged surface: 232.036  Volume: 488
  Hydrophobic surface: 670.63  Hydrophilic surface: 131.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00027449
ANALYTICONDISCOVERY-ZINC03840621