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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C\C=C\CCCC |
| InChI: | InChI=1/C16H24N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h7-8,11-12,14H,4-6,9H2,1-3H3,(H,17,19)(H,21,22)/p-1/b8-7+/t11-,12+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.3891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.436 g/mol | logS: -4.47835 | SlogP: 0.4199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0810614 | Sterimol/B1: 2.40322 | Sterimol/B2: 3.99056 | Sterimol/B3: 4.2441 | |||
| Sterimol/B4: 7.92301 | Sterimol/L: 16.6915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.876 | Positive charged surface: 357.031 | Negative charged surface: 230.363 | Volume: 325.625 | |||
| Hydrophobic surface: 361.86 | Hydrophilic surface: 256.016 | |||||
| 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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