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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)NNC=2CCCCC=2)cc1 |
| InChI: | InChI=1/C13H18N4O3S/c14-21(19,20)12-8-6-10(7-9-12)15-13(18)17-16-11-4-2-1-3-5-11/h4,6-9,16H,1-3,5H2,(H4,14,15,17,18,19,20)/p-1 |
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Potential Energy Epot(MMFF94)=25.5837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.37 g/mol | logS: -2.57752 | SlogP: 1.7422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0811476 | Sterimol/B1: 3.65223 | Sterimol/B2: 3.68844 | Sterimol/B3: 4.00066 | |||
| Sterimol/B4: 5.81282 | Sterimol/L: 15.9561 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.067 | Positive charged surface: 306.964 | Negative charged surface: 233.103 | Volume: 275.375 | |||
| Hydrophobic surface: 338.593 | Hydrophilic surface: 201.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 1 | 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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