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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)NC(C(CC)C)C(OC)=O |
| InChI: | InChI=1/C15H23N3O5S/c1-4-10(2)13(14(19)23-3)18-15(20)17-9-11-5-7-12(8-6-11)24(16,21)22/h5-8,10,13H,4,9H2,1-3H3,(H4,16,17,18,20,21,22)/p-1/t10-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=8.55803 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.423 g/mol | logS: -3.27737 | SlogP: 1.3115 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0801917 | Sterimol/B1: 2.05512 | Sterimol/B2: 3.47508 | Sterimol/B3: 5.12925 | |||
| Sterimol/B4: 8.26383 | Sterimol/L: 17.8644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.392 | Positive charged surface: 379.22 | Negative charged surface: 249.172 | Volume: 326.5 | |||
| Hydrophobic surface: 396.989 | Hydrophilic surface: 231.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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