 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NCNC(=O)C=1C(=O)C2(O)C(CC3C( C2=O)C(=O)c2c(cccc2O)C3(O)C)C(N(C)C)C=1O |
| InChI: | InChI=1/C31H36N4O11S/c1-29(2)22(28(43)44)35-26(42)18(27(35)47-29)32-10-33-25(41)17-21(38)19(34(4)5)13-9-12-16(23(39)31(13,46)24(17)40)20(37)15-11(30(12,3)45)7-6-8-14(15)36/h6-8,12-13,16,18-19,22,27,32,36,38,45-46H,9-10H2,1-5H3,(H,33,41)(H,43,44)/p-1/t12-,13+,16-,18-,19-,22+,27+,30-,31+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=129.629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 671.704 g/mol | logS: -4.32363 | SlogP: -2.1709 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100188 | Sterimol/B1: 3.09093 | Sterimol/B2: 4.03668 | Sterimol/B3: 5.73436 | |||
| Sterimol/B4: 9.00611 | Sterimol/L: 19.9727 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.304 | Positive charged surface: 477.186 | Negative charged surface: 327.306 | Volume: 572.625 | |||
| Hydrophobic surface: 447.668 | Hydrophilic surface: 384.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
