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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N)C=1CC=CCC=1 |
| InChI: | InChI=1/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.419 g/mol | logS: -2.84941 | SlogP: -1.1129 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103404 | Sterimol/B1: 2.8559 | Sterimol/B2: 2.99817 | Sterimol/B3: 4.65276 | |||
| Sterimol/B4: 6.68546 | Sterimol/L: 15.2538 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.055 | Positive charged surface: 316.201 | Negative charged surface: 225.67 | Volume: 318.75 | |||
| Hydrophobic surface: 275.62 | Hydrophilic surface: 297.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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