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| SMILES: | s1cccc1S(=O)(=O)NC1CC(N(CC1)C(=O)COCC(=O)[O-])C(=O)NC(Cc1ccc cc1)C(=O)N |
| InChI: | InChI=1/C23H28N4O8S2/c24-22(31)17(11-15-5-2-1-3-6-15)25-23(32)18-12-16(26-37(33,34)21-7-4-10-36-21)8-9-27(18)19(28)13-35-14-20(29)30/h1-7,10,16-18,26H,8-9,11-14H2,(H2,24,31)(H,25,32)(H,29,30)/p-1/t16-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.1427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 551.621 g/mol | logS: -4.48626 | SlogP: -1.63473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0995691 | Sterimol/B1: 2.097 | Sterimol/B2: 3.89821 | Sterimol/B3: 3.96442 | |||
| Sterimol/B4: 12.7755 | Sterimol/L: 18.6903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.975 | Positive charged surface: 413.919 | Negative charged surface: 384.056 | Volume: 475.5 | |||
| Hydrophobic surface: 514.91 | Hydrophilic surface: 283.065 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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