 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(=O)N)C |
| InChI: | InChI=1/C18H27N3O4S/c1-3-7-15(17(23)20-14(16(19)22)10-11-26-2)21-18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3,(H2,19,22)(H,20,23)(H,21,24)/t14-,15+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.3917 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.497 g/mol | logS: -4.29681 | SlogP: 2.0711 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.058476 | Sterimol/B1: 2.14456 | Sterimol/B2: 2.77185 | Sterimol/B3: 5.0136 | |||
| Sterimol/B4: 10.0828 | Sterimol/L: 19.4346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.344 | Positive charged surface: 442.13 | Negative charged surface: 258.215 | Volume: 367.375 | |||
| Hydrophobic surface: 459.341 | Hydrophilic surface: 241.003 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.