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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)NC(C(C)C)C(OC)=O |
| InChI: | InChI=1/C14H21N3O5S/c1-9(2)12(13(18)22-3)17-14(19)16-8-10-4-6-11(7-5-10)23(15,20)21/h4-7,9,12H,8H2,1-3H3,(H4,15,16,17,19,20,21)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=7.75643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.396 g/mol | logS: -2.76215 | SlogP: 0.9214 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0735829 | Sterimol/B1: 2.54588 | Sterimol/B2: 2.86554 | Sterimol/B3: 5.60132 | |||
| Sterimol/B4: 6.58774 | Sterimol/L: 18.0161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.71 | Positive charged surface: 359.203 | Negative charged surface: 242.507 | Volume: 310 | |||
| Hydrophobic surface: 371.811 | Hydrophilic surface: 229.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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