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| SMILES: | S(=O)(=O)(NCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1cc(F)ccc1 |
| InChI: | InChI=1/C16H18FN3O5S2/c17-13-2-1-3-15(10-13)27(24,25)20-11-16(21)19-9-8-12-4-6-14(7-5-12)26(18,22)23/h1-7,10,20H,8-9,11H2,(H3,18,19,21,22,23)/p-1 |
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Potential Energy Epot(MMFF94)=28.2734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.458 g/mol | logS: -3.77078 | SlogP: 0.43447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0640977 | Sterimol/B1: 2.62517 | Sterimol/B2: 3.47211 | Sterimol/B3: 4.89772 | |||
| Sterimol/B4: 5.97042 | Sterimol/L: 18.7353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.473 | Positive charged surface: 303.497 | Negative charged surface: 351.976 | Volume: 340.75 | |||
| Hydrophobic surface: 415.017 | Hydrophilic surface: 240.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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