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| SMILES: | S(CCC(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)C(=O)[O-])C |
| InChI: | InChI=1/C17H23N3O6S/c1-27-8-7-13(16(23)24)20-15(22)10-18-14(21)9-19-17(25)26-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,21)(H,19,25)(H,20,22)(H,23,24)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.9393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.444 g/mol | logS: -3.40291 | SlogP: -0.7168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0333894 | Sterimol/B1: 2.45027 | Sterimol/B2: 3.8616 | Sterimol/B3: 3.91623 | |||
| Sterimol/B4: 9.06119 | Sterimol/L: 21.3885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.113 | Positive charged surface: 417.737 | Negative charged surface: 301.376 | Volume: 359.625 | |||
| Hydrophobic surface: 431.926 | Hydrophilic surface: 287.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 0 | ||||
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