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| SMILES: | S(CCC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C16H23N3O4S/c1-24-8-7-12(17)15(22)19-13(16(23)18-10-14(20)21)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,17H2,1H3,(H,18,23)(H,19,22)(H,20,21)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.5547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.435 g/mol | logS: -2.90635 | SlogP: -1.33963 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126468 | Sterimol/B1: 3.19289 | Sterimol/B2: 4.54557 | Sterimol/B3: 6.24749 | |||
| Sterimol/B4: 8.77989 | Sterimol/L: 15.2161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.432 | Positive charged surface: 370.278 | Negative charged surface: 268.155 | Volume: 334.125 | |||
| Hydrophobic surface: 390 | Hydrophilic surface: 248.432 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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