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| SMILES: | S(CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2F)C1C(=O)N1CCCC1C(=O)N)C |
| InChI: | InChI=1/C20H25F2N5O4S/c1-32-10-16(28)27-8-6-14(17(27)19(30)26-7-2-3-15(26)18(23)29)25-20(31)24-13-5-4-11(21)9-12(13)22/h4-5,9,14-15,17H,2-3,6-8,10H2,1H3,(H2,23,29)(H2,24,25,31)/t14-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.513 g/mol | logS: -4.32474 | SlogP: 0.8951 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0909215 | Sterimol/B1: 2.46284 | Sterimol/B2: 3.73037 | Sterimol/B3: 4.40757 | |||
| Sterimol/B4: 9.2148 | Sterimol/L: 20.0634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.929 | Positive charged surface: 443.509 | Negative charged surface: 278.42 | Volume: 405.25 | |||
| Hydrophobic surface: 521.442 | Hydrophilic surface: 200.487 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.