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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NCN/C(/O)=C/1\C(=O)C2(O)C(CC 3C(C2=O)C(=O)c2c(cccc2O)C3(O)C)C(N(C)C)C\1=O |
| 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/h6-8,12-13,16,18-19,22,27,32-33,36,41,45-46H,9-10H2,1-5H3,(H,43,44)/p-1/b25-17-/t12-,13+,16-,18-,19-,22+,27+,30-,31+/m1/s1 |
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Potential Energy Epot(MMFF94)=142.653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 671.704 g/mol | logS: -4.30531 | SlogP: -2.1709 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0776734 | Sterimol/B1: 2.91733 | Sterimol/B2: 3.39236 | Sterimol/B3: 6.18534 | |||
| Sterimol/B4: 8.11996 | Sterimol/L: 22.3621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 862.32 | Positive charged surface: 505.908 | Negative charged surface: 330.531 | Volume: 573 | |||
| Hydrophobic surface: 464.239 | Hydrophilic surface: 398.081 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | 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 | ||||
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