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| SMILES: | S(CC(=O)c1ccc(O)cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(= O)[O-] |
| InChI: | InChI=1/C18H23N3O8S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-30-9-14(23)10-1-3-11(22)4-2-10/h1-4,12-13,22H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.3012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.453 g/mol | logS: -2.9281 | SlogP: -4.2004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0410347 | Sterimol/B1: 3.41881 | Sterimol/B2: 3.48808 | Sterimol/B3: 3.82537 | |||
| Sterimol/B4: 11.6714 | Sterimol/L: 20.5456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.539 | Positive charged surface: 413.462 | Negative charged surface: 329.077 | Volume: 380.75 | |||
| Hydrophobic surface: 320.881 | Hydrophilic surface: 421.658 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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