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| SMILES: | SCCC(NCNC(=O)C1C(=O)C2(O)C(CC3C(=C2O)C(=O)c2c(cccc2O)C3(O)C) C(N(C)C)C1=O)C(=O)[O-] |
| InChI: | InChI=1/C27H33N3O10S/c1-26(39)11-5-4-6-15(31)16(11)20(32)17-12(26)9-13-19(30(2)3)21(33)18(23(35)27(13,40)22(17)34)24(36)29-10-28-14(7-8-41)25(37)38/h4-6,12-14,18-19,28,31,34,39-41H,7-10H2,1-3H3,(H,29,36)(H,37,38)/p-1/t12-,13-,14-,18-,19-,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.0239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 590.63 g/mol | logS: -3.30272 | SlogP: -1.9133 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0961527 | Sterimol/B1: 2.00143 | Sterimol/B2: 3.55559 | Sterimol/B3: 7.22417 | |||
| Sterimol/B4: 7.37047 | Sterimol/L: 22.7895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.356 | Positive charged surface: 480.822 | Negative charged surface: 309.533 | Volume: 506.25 | |||
| Hydrophobic surface: 435.847 | Hydrophilic surface: 354.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 2 | 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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