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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(S(=O)(=O)[O-])c1cccc c1 |
| InChI: | InChI=1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10-,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.8086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.443 g/mol | logS: -3.77066 | SlogP: -1.3346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100705 | Sterimol/B1: 2.48901 | Sterimol/B2: 3.83167 | Sterimol/B3: 4.67576 | |||
| Sterimol/B4: 7.10336 | Sterimol/L: 16.6957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.724 | Positive charged surface: 231.713 | Negative charged surface: 326.24 | Volume: 331.625 | |||
| Hydrophobic surface: 305.235 | Hydrophilic surface: 285.489 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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