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| SMILES: | S(=O)(=O)(N1CCCC1)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccccc2)C(=O)c2n ccnc2)cc1 |
| InChI: | InChI=1/C29H33N5O4S/c35-28(32-23-11-5-2-6-12-23)27(22-9-3-1-4-10-22)34(29(36)26-21-30-17-18-31-26)24-13-15-25(16-14-24)39(37,38)33-19-7-8-20-33/h1,3-4,9-10,13-18,21,23,27H,2,5-8,11-12,19-20H2,(H,32,35)/t27-/m0/s1 |
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Potential Energy Epot(MMFF94)=200.528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 547.68 g/mol | logS: -4.76307 | SlogP: 4.1936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218123 | Sterimol/B1: 2.49594 | Sterimol/B2: 6.22533 | Sterimol/B3: 7.61342 | |||
| Sterimol/B4: 7.99391 | Sterimol/L: 17.7059 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.299 | Positive charged surface: 560.542 | Negative charged surface: 233.757 | Volume: 507.125 | |||
| Hydrophobic surface: 683.013 | Hydrophilic surface: 111.286 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.