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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C14H21N3O5S/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-3-5-11(6-4-10)23(15,21)22/h3-6,9,12H,7-8H2,1-2H3,(H5,15,16,17,18,19,20,21,22)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.7799 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.388 g/mol | logS: -3.43894 | SlogP: -0.1116 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0786203 | Sterimol/B1: 2.43414 | Sterimol/B2: 3.33267 | Sterimol/B3: 4.74336 | |||
| Sterimol/B4: 7.16211 | Sterimol/L: 17.0099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.388 | Positive charged surface: 307.138 | Negative charged surface: 285.251 | Volume: 301.375 | |||
| Hydrophobic surface: 313.412 | Hydrophilic surface: 278.976 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 5 | 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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