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| SMILES: | S(CC(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N )CC(=O)[O-] |
| InChI: | InChI=1/C23H29N5O7S/c24-22(34)17(7-13-9-25-16-4-2-1-3-15(13)16)27-23(35)18-8-14(26-19(30)10-29)5-6-28(18)20(31)11-36-12-21(32)33/h1-4,9,14,17-18,25,29H,5-8,10-12H2,(H2,24,34)(H,26,30)(H,27,35)(H,32,33)/p-1/t14-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.571 g/mol | logS: -3.9981 | SlogP: -2.36833 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0810459 | Sterimol/B1: 2.91172 | Sterimol/B2: 5.45559 | Sterimol/B3: 7.32411 | |||
| Sterimol/B4: 8.31707 | Sterimol/L: 18.1976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.095 | Positive charged surface: 459.742 | Negative charged surface: 329.546 | Volume: 461.375 | |||
| Hydrophobic surface: 438.04 | Hydrophilic surface: 355.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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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