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| SMILES: | s1cccc1C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccc(OC)cc1 |
| InChI: | InChI=1/C26H23N3O4S/c1-33-18-9-6-16(7-10-18)4-5-17-8-11-20-19(15-17)26(32)29-13-12-21(23(29)25(31)27-20)28-24(30)22-3-2-14-34-22/h2-11,14-15,21,23H,12-13H2,1H3,(H,27,31)(H,28,30)/b5-4+/t21-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.002 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.553 g/mol | logS: -6.79826 | SlogP: 3.8923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0692903 | Sterimol/B1: 2.23163 | Sterimol/B2: 5.88048 | Sterimol/B3: 6.08119 | |||
| Sterimol/B4: 7.00544 | Sterimol/L: 23.3201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.548 | Positive charged surface: 434.402 | Negative charged surface: 340.146 | Volume: 434 | |||
| Hydrophobic surface: 635.703 | Hydrophilic surface: 138.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.