 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CCC1(NC(C2C1C(=O)N(C(C)C)C2=O)c1cccc(OC)c1O)C(=O)[O-])C |
| InChI: | InChI=1/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27)/p-1/t13-,14-,15+,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=64.3621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.494 g/mol | logS: -3.1827 | SlogP: 0.392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.21065 | Sterimol/B1: 2.1373 | Sterimol/B2: 4.85322 | Sterimol/B3: 5.06137 | |||
| Sterimol/B4: 11.4489 | Sterimol/L: 14.6572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.529 | Positive charged surface: 407.312 | Negative charged surface: 242.217 | Volume: 384 | |||
| Hydrophobic surface: 433.212 | Hydrophilic surface: 216.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
