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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)C(NC(=O)c1ccccc1F)C(C)C |
| InChI: | InChI=1/C19H22FN3O4S/c1-12(2)17(23-18(24)15-5-3-4-6-16(15)20)19(25)22-11-13-7-9-14(10-8-13)28(21,26)27/h3-10,12,17H,11H2,1-2H3,(H4,21,22,23,24,25,26,27)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=55.6225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.458 g/mol | logS: -4.74821 | SlogP: 2.1345 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679692 | Sterimol/B1: 2.28526 | Sterimol/B2: 3.01311 | Sterimol/B3: 6.06956 | |||
| Sterimol/B4: 7.0128 | Sterimol/L: 20.335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.183 | Positive charged surface: 341.855 | Negative charged surface: 329.328 | Volume: 364.375 | |||
| Hydrophobic surface: 465.011 | Hydrophilic surface: 206.172 | |||||
| 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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