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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)NC1CCCCC1 |
| InChI: | InChI=1/C15H23N3O4S/c1-15(2)10(13(20)21)18-11(19)9(12(18)23-15)17-14(22)16-8-6-4-3-5-7-8/h8-10,12H,3-7H2,1-2H3,(H,20,21)(H2,16,17,22)/p-1/t9-,10+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.4292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.424 g/mol | logS: -3.22305 | SlogP: -0.2009 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0605078 | Sterimol/B1: 2.74898 | Sterimol/B2: 2.75228 | Sterimol/B3: 4.9685 | |||
| Sterimol/B4: 5.99318 | Sterimol/L: 17.1789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.117 | Positive charged surface: 341.032 | Negative charged surface: 205.475 | Volume: 312.625 | |||
| Hydrophobic surface: 342.117 | Hydrophilic surface: 235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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