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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([NH+](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/h5-7,13-15,19-20,29,32-33,40-41H,8-11H2,1-4H3,(H,30,37)(H,38,39)/p+1/t13-,14-,15-,19-,20-,27-,28-,43-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.6773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 622.672 g/mol | logS: -2.29007 | SlogP: -2.7036 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0847099 | Sterimol/B1: 3.05331 | Sterimol/B2: 3.76264 | Sterimol/B3: 6.50047 | |||
| Sterimol/B4: 8.39548 | Sterimol/L: 20.3721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.181 | Positive charged surface: 530.487 | Negative charged surface: 288.694 | Volume: 539 | |||
| Hydrophobic surface: 462.123 | Hydrophilic surface: 357.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 1 | |||
| 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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