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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C\C=C\CC |
| InChI: | InChI=1/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/p-1/b6-5+/t9-,10+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.7924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.382 g/mol | logS: -3.44791 | SlogP: -0.3603 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116401 | Sterimol/B1: 2.38709 | Sterimol/B2: 3.97988 | Sterimol/B3: 4.37858 | |||
| Sterimol/B4: 6.54524 | Sterimol/L: 14.8127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.528 | Positive charged surface: 300.536 | Negative charged surface: 221.38 | Volume: 288.875 | |||
| Hydrophobic surface: 296.377 | Hydrophilic surface: 254.151 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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