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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N)(CC)CC |
| InChI: | InChI=1/C14H23N3O4S/c1-5-14(15,6-2)12(21)16-7-9(18)17-8(11(19)20)13(3,4)22-10(7)17/h7-8,10H,5-6,15H2,1-4H3,(H,16,21)(H,19,20)/p-1/t7-,8+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.0882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.413 g/mol | logS: -2.66001 | SlogP: -1.1991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135139 | Sterimol/B1: 2.49872 | Sterimol/B2: 3.8557 | Sterimol/B3: 4.78566 | |||
| Sterimol/B4: 6.24054 | Sterimol/L: 14.8948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.693 | Positive charged surface: 293.155 | Negative charged surface: 221.585 | Volume: 304.875 | |||
| Hydrophobic surface: 268.539 | Hydrophilic surface: 276.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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