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| SMILES: | s1c\2c(cc1)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(O)/C/2=N/O |
| InChI: | InChI=1/C21H25N3O5S/c1-21(2,3)29-20(27)22-14(11-12-7-5-4-6-8-12)19(26)23-15-13-9-10-30-18(13)16(24-28)17(15)25/h4-10,14-15,17,25,28H,11H2,1-3H3,(H,22,27)(H,23,26)/b24-16+/t14-,15-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=133.827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.513 g/mol | logS: -4.4645 | SlogP: 2.68967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0712496 | Sterimol/B1: 2.72013 | Sterimol/B2: 3.88824 | Sterimol/B3: 4.6535 | |||
| Sterimol/B4: 7.44459 | Sterimol/L: 17.4291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.738 | Positive charged surface: 397.288 | Negative charged surface: 282.45 | Volume: 393 | |||
| Hydrophobic surface: 464.557 | Hydrophilic surface: 215.181 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.