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| SMILES: | S=C(Nc1cc(NC(=O)CC(NCCO)C(O)=O)ccc1)NCC=C |
| InChI: | InChI=1/C16H22N4O4S/c1-2-6-18-16(25)20-12-5-3-4-11(9-12)19-14(22)10-13(15(23)24)17-7-8-21/h2-5,9,13,17,21H,1,6-8,10H2,(H,19,22)(H,23,24)(H2,18,20,25)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.46 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.442 g/mol | logS: -2.78531 | SlogP: 0.5227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0158747 | Sterimol/B1: 2.60742 | Sterimol/B2: 3.59408 | Sterimol/B3: 5.2115 | |||
| Sterimol/B4: 5.27582 | Sterimol/L: 20.2979 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.02 | Positive charged surface: 431.202 | Negative charged surface: 222.818 | Volume: 338.25 | |||
| Hydrophobic surface: 328.489 | Hydrophilic surface: 325.531 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.