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| SMILES: | S1CC(CN)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-2/t7-,11+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.0173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.422 g/mol | logS: -2.80714 | SlogP: -2.63603 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112787 | Sterimol/B1: 2.92849 | Sterimol/B2: 3.57134 | Sterimol/B3: 5.44474 | |||
| Sterimol/B4: 5.75395 | Sterimol/L: 16.525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.184 | Positive charged surface: 262.189 | Negative charged surface: 293.994 | Volume: 307.875 | |||
| Hydrophobic surface: 298.672 | Hydrophilic surface: 257.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| 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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