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| SMILES: | S(=O)(=O)(N\N=C(\C)/C1(O)CC(OC2OC(C)C(O)C([NH3+])C2)c2c(C1)c (O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O)C |
| InChI: | InChI=1/C28H33N3O11S/c1-11-23(32)15(29)8-18(41-11)42-17-10-28(37,12(2)30-31-43(4,38)39)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(40-3)19(13)26(22)35/h5-7,11,15,17-18,23,31-32,34,36-37H,8-10,29H2,1-4H3/p+1/b30-12+/t11-,15-,17+,18+,23+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 620.656 g/mol | logS: -4.3129 | SlogP: -0.25633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123461 | Sterimol/B1: 2.28451 | Sterimol/B2: 4.07375 | Sterimol/B3: 6.81828 | |||
| Sterimol/B4: 10.6531 | Sterimol/L: 18.2257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.785 | Positive charged surface: 577.262 | Negative charged surface: 276.524 | Volume: 530.125 | |||
| Hydrophobic surface: 523.447 | Hydrophilic surface: 330.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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