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| SMILES: | S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C22H24N2O5S/c25-21(18-6-2-3-7-19(18)22(26)27)23-16-9-11-17(12-10-16)30(28,29)24-14-13-15-5-1-4-8-20(15)24/h1,4-5,8-12,18-19H,2-3,6-7,13-14H2,(H,23,25)(H,26,27)/p-1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.3517 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.501 g/mol | logS: -4.86033 | SlogP: 1.93277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0998261 | Sterimol/B1: 2.4511 | Sterimol/B2: 3.21375 | Sterimol/B3: 6.21513 | |||
| Sterimol/B4: 6.94194 | Sterimol/L: 16.2106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.296 | Positive charged surface: 382.342 | Negative charged surface: 262.954 | Volume: 385.125 | |||
| Hydrophobic surface: 500.272 | Hydrophilic surface: 145.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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