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| SMILES: | S(=O)(=O)(NC(CCCNC(=O)N)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2 |
| InChI: | InChI=1/C18H24N4O5S/c1-22(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)21-14(17(23)24)8-5-11-20-18(19)25/h3-4,6-7,9-10,14,21H,5,8,11H2,1-2H3,(H,23,24)(H3,19,20,25)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.8136 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.479 g/mol | logS: -3.54731 | SlogP: 1.0858 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16268 | Sterimol/B1: 3.10452 | Sterimol/B2: 5.49806 | Sterimol/B3: 5.51344 | |||
| Sterimol/B4: 6.86446 | Sterimol/L: 14.9438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.653 | Positive charged surface: 392.357 | Negative charged surface: 200.92 | Volume: 364.5 | |||
| Hydrophobic surface: 343.791 | Hydrophilic surface: 253.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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
