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| SMILES: | s1c2c(CCCC2)c(C(=O)N)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2c cccc2)ccc1 |
| InChI: | InChI=1/C27H27N3O6S2/c1-2-15-30(19-10-4-3-5-11-19)38(34,35)20-12-8-9-18(16-20)27(33)36-17-23(31)29-26-24(25(28)32)21-13-6-7-14-22(21)37-26/h2-5,8-12,16H,1,6-7,13-15,17H2,(H2,28,32)(H,29,31) |
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Potential Energy Epot(MMFF94)=110.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.66 g/mol | logS: -7.30263 | SlogP: 3.90254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0305751 | Sterimol/B1: 2.20724 | Sterimol/B2: 2.88627 | Sterimol/B3: 5.64534 | |||
| Sterimol/B4: 7.44416 | Sterimol/L: 24.1674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.5 | Positive charged surface: 493.464 | Negative charged surface: 336.036 | Volume: 490.375 | |||
| Hydrophobic surface: 575.508 | Hydrophilic surface: 253.992 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.