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| SMILES: | S(CCC(N)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)N)C |
| InChI: | InChI=1/C18H26N4O5S/c1-28-8-7-12(19)17(26)22-14(10-15(23)24)18(27)21-13(16(20)25)9-11-5-3-2-4-6-11/h2-6,12-14H,7-10,19H2,1H3,(H2,20,25)(H,21,27)(H,22,26)(H,23,24)/p-1/t12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.3319 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.487 g/mol | logS: -3.06683 | SlogP: -2.09563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160311 | Sterimol/B1: 2.58837 | Sterimol/B2: 6.33143 | Sterimol/B3: 6.57976 | |||
| Sterimol/B4: 7.27321 | Sterimol/L: 15.3769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.341 | Positive charged surface: 392.79 | Negative charged surface: 274.551 | Volume: 378 | |||
| Hydrophobic surface: 380.369 | Hydrophilic surface: 286.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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