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| SMILES: | S(c1cc(C)c(cc1NCC(O)C(O)C(O)CO)C)C=1NC(=O)NC(=O)C=1 |
| InChI: | InChI=1/C17H23N3O6S/c1-8-3-10(18-6-11(22)16(25)12(23)7-21)13(4-9(8)2)27-15-5-14(24)19-17(26)20-15/h3-5,11-12,16,18,21-23,25H,6-7H2,1-2H3,(H2,19,20,24,26)/t11-,12+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.6782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.452 g/mol | logS: -3.51769 | SlogP: -0.43676 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0466546 | Sterimol/B1: 1.969 | Sterimol/B2: 3.19863 | Sterimol/B3: 4.31756 | |||
| Sterimol/B4: 9.22325 | Sterimol/L: 18.7039 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.797 | Positive charged surface: 393.039 | Negative charged surface: 251.758 | Volume: 350.125 | |||
| Hydrophobic surface: 300.417 | Hydrophilic surface: 344.38 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.