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| SMILES: | s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC3(CCCC3)CC(=O)[O-]) C2=O)cc1 |
| InChI: | InChI=1/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.565 g/mol | logS: -6.25224 | SlogP: 2.1107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547264 | Sterimol/B1: 3.1794 | Sterimol/B2: 4.02877 | Sterimol/B3: 4.99284 | |||
| Sterimol/B4: 6.33346 | Sterimol/L: 21.1025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.416 | Positive charged surface: 421.286 | Negative charged surface: 306.13 | Volume: 436.875 | |||
| Hydrophobic surface: 546.361 | Hydrophilic surface: 181.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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