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| SMILES: | S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)C)CC1OCCC1)c1cc(ccc1)C(OC)=O |
| InChI: | InChI=1/C24H26N2O6S/c1-16-8-9-22-18(11-16)12-19(23(27)25-22)14-26(15-20-6-4-10-32-20)33(29,30)21-7-3-5-17(13-21)24(28)31-2/h3,5,7-9,11-13,20H,4,6,10,14-15H2,1-2H3,(H,25,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.3878 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.546 g/mol | logS: -5.48335 | SlogP: 2.98702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100137 | Sterimol/B1: 3.6519 | Sterimol/B2: 4.0126 | Sterimol/B3: 4.73922 | |||
| Sterimol/B4: 7.77189 | Sterimol/L: 17.2126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.771 | Positive charged surface: 440.482 | Negative charged surface: 230.29 | Volume: 426 | |||
| Hydrophobic surface: 537.128 | Hydrophilic surface: 133.643 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.