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| SMILES: | s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C1N(S(=O)(=O)c2sccc2)Cc2c(C1) cccc2 |
| InChI: | InChI=1/C25H26N2O5S3/c1-2-32-25(29)22-18-10-5-6-11-20(18)34-24(22)26-23(28)19-14-16-8-3-4-9-17(16)15-27(19)35(30,31)21-12-7-13-33-21/h3-4,7-9,12-13,19H,2,5-6,10-11,14-15H2,1H3,(H,26,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=133.362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.69 g/mol | logS: -6.97441 | SlogP: 4.88571 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0691376 | Sterimol/B1: 2.36553 | Sterimol/B2: 3.81342 | Sterimol/B3: 4.08661 | |||
| Sterimol/B4: 13.3643 | Sterimol/L: 17.5813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.312 | Positive charged surface: 459.205 | Negative charged surface: 307.106 | Volume: 461.875 | |||
| Hydrophobic surface: 659.959 | Hydrophilic surface: 106.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.