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| SMILES: | S(=O)(=O)(NC(C(=O)[O-])CS(=O)(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc 2 |
| InChI: | InChI=1/C15H18N2O7S2/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)26(23,24)16-12(15(18)19)9-25(20,21)22/h3-8,12,16H,9H2,1-2H3,(H,18,19)(H,20,21,22)/p-2/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.9597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.432 g/mol | logS: -3.37651 | SlogP: -1.1522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.209796 | Sterimol/B1: 4.018 | Sterimol/B2: 4.44139 | Sterimol/B3: 5.5895 | |||
| Sterimol/B4: 6.40038 | Sterimol/L: 14.8258 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.876 | Positive charged surface: 286.268 | Negative charged surface: 268.875 | Volume: 320.125 | |||
| Hydrophobic surface: 334.568 | Hydrophilic surface: 225.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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