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| SMILES: | S(=O)(=O)(NC(CCCN=C(N)N)C(OC)=O)c1c2c(ccc1)c(N(C)C)ccc2 |
| InChI: | InChI=1/C19H27N5O4S/c1-24(2)16-10-4-8-14-13(16)7-5-11-17(14)29(26,27)23-15(18(25)28-3)9-6-12-22-19(20)21/h4-5,7-8,10-11,15,23H,6,9,12H2,1-3H3,(H4,20,21,22)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.4962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.522 g/mol | logS: -4.1604 | SlogP: 0.7793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104259 | Sterimol/B1: 3.78403 | Sterimol/B2: 5.13775 | Sterimol/B3: 5.87321 | |||
| Sterimol/B4: 6.20739 | Sterimol/L: 19.0891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.473 | Positive charged surface: 502.673 | Negative charged surface: 166.371 | Volume: 388.25 | |||
| Hydrophobic surface: 451.196 | Hydrophilic surface: 222.277 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
