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| SMILES: | S(=O)(CCC(NCNC(=O)C=1C(=O)C2(O)C(CC3C(C2=O)C(=O)c2c(cccc2O)C 3(O)C)C(N(C)C)C=1O)C(O)=O)C |
| InChI: | InChI=1/C28H35N3O11S/c1-27(40)12-6-5-7-16(32)17(12)21(33)18-13(27)10-14-20(31(2)3)22(34)19(24(36)28(14,41)23(18)35)25(37)30-11-29-15(26(38)39)8-9-43(4)42/h5-7,13-15,18,20,29,32,34,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39)/t13-,14-,15-,18-,20-,27+,28-,43-/m0/s1 |
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Potential Energy Epot(MMFF94)=160.172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 621.664 g/mol | logS: -2.63431 | SlogP: -1.1299 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100389 | Sterimol/B1: 2.2183 | Sterimol/B2: 5.94137 | Sterimol/B3: 6.85192 | |||
| Sterimol/B4: 7.34156 | Sterimol/L: 20.8526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.814 | Positive charged surface: 572.158 | Negative charged surface: 281.656 | Volume: 531.375 | |||
| Hydrophobic surface: 493.108 | Hydrophilic surface: 360.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 13 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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