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| SMILES: | S(=O)(=O)(N)c1cc(NC(=O)COC(=O)C2NC(=O)CC2)ccc1 |
| InChI: | InChI=1/C13H15N3O6S/c14-23(20,21)9-3-1-2-8(6-9)15-12(18)7-22-13(19)10-4-5-11(17)16-10/h1-3,6,10H,4-5,7H2,(H,15,18)(H,16,17)(H2,14,20,21)/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.9515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.344 g/mol | logS: -2.62685 | SlogP: -0.9057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0287476 | Sterimol/B1: 2.55207 | Sterimol/B2: 3.08111 | Sterimol/B3: 3.43355 | |||
| Sterimol/B4: 5.86649 | Sterimol/L: 18.9745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.554 | Positive charged surface: 335.62 | Negative charged surface: 238.935 | Volume: 276.75 | |||
| Hydrophobic surface: 281.189 | Hydrophilic surface: 293.365 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
