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| SMILES: | s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H32N2O4S/c1-14-8-6-9-18(15(14)2)26-24(28)22-16-12-19(30-4)20(31-5)13-17(16)25(29)27(3)23(22)21-10-7-11-32-21/h7,10-15,18,22-23H,6,8-9H2,1-5H3,(H,26,28)/t14-,15+,18-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=119.191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.607 g/mol | logS: -5.51948 | SlogP: 4.7122 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174826 | Sterimol/B1: 2.85475 | Sterimol/B2: 5.22357 | Sterimol/B3: 7.06381 | |||
| Sterimol/B4: 7.20341 | Sterimol/L: 16.91 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.534 | Positive charged surface: 510.763 | Negative charged surface: 178.771 | Volume: 437.875 | |||
| Hydrophobic surface: 598.675 | Hydrophilic surface: 90.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.