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| SMILES: | S=C(NC(CCC(=O)[O-])C(=O)[O-])N\N=C(\C)/c1ncccc1 |
| InChI: | InChI=1/C13H16N4O4S/c1-8(9-4-2-3-7-14-9)16-17-13(22)15-10(12(20)21)5-6-11(18)19/h2-4,7,10H,5-6H2,1H3,(H,18,19)(H,20,21)(H2,15,17,22)/p-2/b16-8+/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.0508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.345 g/mol | logS: -2.44375 | SlogP: -2.0817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138512 | Sterimol/B1: 2.65923 | Sterimol/B2: 4.55504 | Sterimol/B3: 5.15191 | |||
| Sterimol/B4: 7.38127 | Sterimol/L: 14.1663 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.799 | Positive charged surface: 277.136 | Negative charged surface: 282.662 | Volume: 283.5 | |||
| Hydrophobic surface: 279.159 | Hydrophilic surface: 280.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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: 1 | ||||
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