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| SMILES: | s1cccc1CC(=O)NC1CC(N(CC1)C(=O)C1[NH2+]CCC1)C(=O)NC(Cc1ccc(F) cc1)C(=O)N |
| InChI: | InChI=1/C26H32FN5O4S/c27-17-7-5-16(6-8-17)13-21(24(28)34)31-25(35)22-14-18(30-23(33)15-19-3-2-12-37-19)9-11-32(22)26(36)20-4-1-10-29-20/h2-3,5-8,12,18,20-22,29H,1,4,9-11,13-15H2,(H2,28,34)(H,30,33)(H,31,35)/p+1/t18-,20+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.1028 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.645 g/mol | logS: -4.88852 | SlogP: -0.15596 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144091 | Sterimol/B1: 3.56728 | Sterimol/B2: 5.6848 | Sterimol/B3: 6.0708 | |||
| Sterimol/B4: 7.61109 | Sterimol/L: 17.4783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.383 | Positive charged surface: 481.53 | Negative charged surface: 256.853 | Volume: 493.375 | |||
| Hydrophobic surface: 563.908 | Hydrophilic surface: 174.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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