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| SMILES: | S(CC(=O)NC1CC(N(CC1)C(=O)CCC(=O)[O-])C(=O)NC(Cc1ccc(F)cc1)C( =O)N)C |
| InChI: | InChI=1/C22H29FN4O6S/c1-34-12-18(28)25-15-8-9-27(19(29)6-7-20(30)31)17(11-15)22(33)26-16(21(24)32)10-13-2-4-14(23)5-3-13/h2-5,15-17H,6-12H2,1H3,(H2,24,32)(H,25,28)(H,26,33)(H,30,31)/p-1/t15-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.552 g/mol | logS: -3.96956 | SlogP: -1.29283 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155205 | Sterimol/B1: 3.10245 | Sterimol/B2: 5.88528 | Sterimol/B3: 6.1373 | |||
| Sterimol/B4: 7.41442 | Sterimol/L: 17.2737 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.025 | Positive charged surface: 399.407 | Negative charged surface: 325.618 | Volume: 442.75 | |||
| Hydrophobic surface: 430.149 | Hydrophilic surface: 294.876 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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