 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C1N(C2C3CC(O)C(OC3=O)C2N1Cc1ccc(cc1)-c1ncccc1)CC1CCCCC1 |
| InChI: | InChI=1/C27H31N3O3S/c31-22-14-20-23-24(25(22)33-26(20)32)30(27(34)29(23)15-17-6-2-1-3-7-17)16-18-9-11-19(12-10-18)21-8-4-5-13-28-21/h4-5,8-13,17,20,22-25,31H,1-3,6-7,14-16H2/t20-,22-,23-,24-,25+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=128.693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.629 g/mol | logS: -6.77258 | SlogP: 4.0412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753293 | Sterimol/B1: 3.11564 | Sterimol/B2: 4.83298 | Sterimol/B3: 5.0354 | |||
| Sterimol/B4: 6.82392 | Sterimol/L: 19.572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.297 | Positive charged surface: 471.838 | Negative charged surface: 227.924 | Volume: 452.875 | |||
| Hydrophobic surface: 571.123 | Hydrophilic surface: 134.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.