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| SMILES: | S1C2C(N=C1Nc1ccc(cc1)C(=O)NCC(CCCC)CC)CS(=O)(=O)C2 |
| InChI: | InChI=1/C20H29N3O3S2/c1-3-5-6-14(4-2)11-21-19(24)15-7-9-16(10-8-15)22-20-23-17-12-28(25,26)13-18(17)27-20/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,21,24)(H,22,23)/t14-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.8442 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.602 g/mol | logS: -6.07619 | SlogP: 3.3131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0380127 | Sterimol/B1: 2.33709 | Sterimol/B2: 3.62535 | Sterimol/B3: 4.66163 | |||
| Sterimol/B4: 8.00227 | Sterimol/L: 22.6659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.766 | Positive charged surface: 458.306 | Negative charged surface: 271.46 | Volume: 392.75 | |||
| Hydrophobic surface: 499.197 | Hydrophilic surface: 230.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.