 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N2 CCCCC2)cc1 |
| InChI: | InChI=1/C27H29N3O5S2/c1-20-18-21-8-3-4-11-26(21)30(20)37(34,35)25-10-7-9-22(19-25)27(31)28-23-12-14-24(15-13-23)36(32,33)29-16-5-2-6-17-29/h3-4,7-15,19-20H,2,5-6,16-18H2,1H3,(H,28,31)/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=105.485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.677 g/mol | logS: -6.27108 | SlogP: 4.25337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0430912 | Sterimol/B1: 3.04993 | Sterimol/B2: 3.89125 | Sterimol/B3: 5.23865 | |||
| Sterimol/B4: 7.09297 | Sterimol/L: 22.5276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.891 | Positive charged surface: 464.573 | Negative charged surface: 337.318 | Volume: 482.75 | |||
| Hydrophobic surface: 646.118 | Hydrophilic surface: 155.773 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.