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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C(=O)NCCCC(=O)[O-])cc1 |
| InChI: | InChI=1/C12H15N3O6S/c13-22(20,21)9-5-3-8(4-6-9)15-12(19)11(18)14-7-1-2-10(16)17/h3-6H,1-2,7H2,(H5,13,14,15,16,17,18,19,20,21)/p-2 |
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Potential Energy Epot(MMFF94)=35.4607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.317 g/mol | logS: -2.35052 | SlogP: -1.757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0340071 | Sterimol/B1: 2.57539 | Sterimol/B2: 3.42003 | Sterimol/B3: 3.85666 | |||
| Sterimol/B4: 4.78927 | Sterimol/L: 19.3586 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.074 | Positive charged surface: 267.053 | Negative charged surface: 286.021 | Volume: 269.25 | |||
| Hydrophobic surface: 253.681 | Hydrophilic surface: 299.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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