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| SMILES: | S(CC=1COC2N(C(=O)C2(OC)NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C=1C(=O )[O-])c1nnnn1C |
| InChI: | InChI=1/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/p-2/t12-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.6866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.463 g/mol | logS: -4.04693 | SlogP: -3.4379 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108606 | Sterimol/B1: 2.52393 | Sterimol/B2: 5.72341 | Sterimol/B3: 5.8863 | |||
| Sterimol/B4: 7.45412 | Sterimol/L: 17.7455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.307 | Positive charged surface: 356.706 | Negative charged surface: 318.681 | Volume: 419.875 | |||
| Hydrophobic surface: 380.598 | Hydrophilic surface: 344.709 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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