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| SMILES: | s1c2CCCc2c2c1ncnc2OCC(=O)Nc1cc(S(=O)([O-])=[NH])ccc1 |
| InChI: | InChI=1/C17H16N4O4S2/c18-27(23,24)11-4-1-3-10(7-11)21-14(22)8-25-16-15-12-5-2-6-13(12)26-17(15)20-9-19-16/h1,3-4,7,9H,2,5-6,8H2,(H3,18,21,22,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=59.3551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.463 g/mol | logS: -5.73533 | SlogP: 2.16904 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0135719 | Sterimol/B1: 2.57148 | Sterimol/B2: 2.75597 | Sterimol/B3: 3.46075 | |||
| Sterimol/B4: 8.49755 | Sterimol/L: 18.9146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.944 | Positive charged surface: 352.575 | Negative charged surface: 269.951 | Volume: 333.125 | |||
| Hydrophobic surface: 406.488 | Hydrophilic surface: 221.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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