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| SMILES: | S1C2N(C(=O)C2NC(=O)CCCC([NH3+])C(=O)[O-])C(C(=O)[O-])=C(C1)C |
| InChI: | InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.7983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.379 g/mol | logS: -2.05331 | SlogP: -4.0591 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773519 | Sterimol/B1: 2.54618 | Sterimol/B2: 4.36948 | Sterimol/B3: 4.57188 | |||
| Sterimol/B4: 5.77886 | Sterimol/L: 17.6179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.856 | Positive charged surface: 297.203 | Negative charged surface: 256.316 | Volume: 303.625 | |||
| Hydrophobic surface: 241.195 | Hydrophilic surface: 347.661 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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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