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| SMILES: | s1cccc1CN(C(C(=O)NCCC(C)C)c1ccncc1)C(=O)c1[nH]c(cc1)-c1ccccc 1 |
| InChI: | InChI=1/C28H30N4O2S/c1-20(2)12-17-30-27(33)26(22-13-15-29-16-14-22)32(19-23-9-6-18-35-23)28(34)25-11-10-24(31-25)21-7-4-3-5-8-21/h3-11,13-16,18,20,26,31H,12,17,19H2,1-2H3,(H,30,33)/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=158.434 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.64 g/mol | logS: -6.23266 | SlogP: 6.0461 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151158 | Sterimol/B1: 2.71053 | Sterimol/B2: 5.36304 | Sterimol/B3: 5.99989 | |||
| Sterimol/B4: 7.08215 | Sterimol/L: 16.6564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.972 | Positive charged surface: 444.348 | Negative charged surface: 284.624 | Volume: 473.375 | |||
| Hydrophobic surface: 619.96 | Hydrophilic surface: 109.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.