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| SMILES: | s1c2cc(S(=O)([O-])=[NH])ccc2nc1NC(=O)c1ccc(S(=O)(=O)N2CC(OC( C2)C)C)cc1 |
| InChI: | InChI=1/C20H22N4O6S3/c1-12-10-24(11-13(2)30-12)33(28,29)15-5-3-14(4-6-15)19(25)23-20-22-17-8-7-16(32(21,26)27)9-18(17)31-20/h3-9,12-13H,10-11H2,1-2H3,(H3,21,22,23,25,26,27)/p-1/t12-,13+ |
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Potential Energy Epot(MMFF94)=57.0042 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 509.608 g/mol | logS: -5.75218 | SlogP: 2.3181 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05562 | Sterimol/B1: 2.14504 | Sterimol/B2: 2.50145 | Sterimol/B3: 6.9453 | |||
| Sterimol/B4: 7.17202 | Sterimol/L: 21.8876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.466 | Positive charged surface: 372.982 | Negative charged surface: 375.483 | Volume: 418.125 | |||
| Hydrophobic surface: 454.076 | Hydrophilic surface: 294.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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