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| SMILES: | S1CC(C[NH3+])C(=NC1C(NC(=O)Cc1sccc1)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C14H17N3O5S2/c15-5-7-6-24-12(17-10(7)13(19)20)11(14(21)22)16-9(18)4-8-2-1-3-23-8/h1-3,7,11-12H,4-6,15H2,(H,16,18)(H,19,20)(H,21,22)/p-1/t7-,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.43 g/mol | logS: -2.78275 | SlogP: -3.35283 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.093637 | Sterimol/B1: 2.65229 | Sterimol/B2: 3.82515 | Sterimol/B3: 5.48816 | |||
| Sterimol/B4: 5.56069 | Sterimol/L: 16.4667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.918 | Positive charged surface: 290.66 | Negative charged surface: 267.258 | Volume: 308.375 | |||
| Hydrophobic surface: 289.207 | Hydrophilic surface: 268.711 | |||||
| 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: 1 | ||||
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