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| SMILES: | S(=O)(=O)(Nc1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O)\C=C\c1cccc c1 |
| InChI: | InChI=1/C27H26N2O5S/c30-26(28-25-15-7-11-21-10-4-5-14-24(21)25)19-34-27(31)22-12-6-13-23(18-22)29-35(32,33)17-16-20-8-2-1-3-9-20/h1-6,8-10,12-14,16-18,25,29H,7,11,15,19H2,(H,28,30)/b17-16+/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.144 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.58 g/mol | logS: -6.48639 | SlogP: 4.54527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468962 | Sterimol/B1: 2.55855 | Sterimol/B2: 3.36761 | Sterimol/B3: 5.13364 | |||
| Sterimol/B4: 9.46132 | Sterimol/L: 20.6051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.345 | Positive charged surface: 454.585 | Negative charged surface: 356.76 | Volume: 454 | |||
| Hydrophobic surface: 652.051 | Hydrophilic surface: 159.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.