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| SMILES: | S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)([O-])=[ NH])cc1 |
| InChI: | InChI=1/C19H23N3O6S2/c1-13-11-22(12-14(2)28-13)30(26,27)18-7-3-15(4-8-18)19(23)21-16-5-9-17(10-6-16)29(20,24)25/h3-10,13-14H,11-12H2,1-2H3,(H3,20,21,23,24,25)/p-1/t13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.6232 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.532 g/mol | logS: -4.46533 | SlogP: 1.7084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0757299 | Sterimol/B1: 2.12563 | Sterimol/B2: 4.28022 | Sterimol/B3: 4.80275 | |||
| Sterimol/B4: 8.10211 | Sterimol/L: 18.6144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.735 | Positive charged surface: 352.773 | Negative charged surface: 322.961 | Volume: 388.75 | |||
| Hydrophobic surface: 427.199 | Hydrophilic surface: 248.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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