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| SMILES: | S(=O)(CCC(NCNC(=O)C1C(=O)C2(O)C(CC3C(C2=O)C(=O)c2c(cccc2O)C3 (O)C)C(N(C)C)C1=O)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/h5-7,13-15,18-20,29,32,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39)/p-1/t13-,14-,15-,18-,19+,20-,27-,28+,43-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 620.656 g/mol | logS: -2.7931 | SlogP: -3.0914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633269 | Sterimol/B1: 2.07727 | Sterimol/B2: 5.88725 | Sterimol/B3: 5.97377 | |||
| Sterimol/B4: 7.48786 | Sterimol/L: 24.2595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 855.577 | Positive charged surface: 532.441 | Negative charged surface: 323.136 | Volume: 533.5 | |||
| Hydrophobic surface: 516.378 | Hydrophilic surface: 339.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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