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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1n(nc(c1)C1CC1)-c1ccccc 1 |
| InChI: | InChI=1/C21H22N4O3S/c22-29(27,28)18-10-6-15(7-11-18)12-13-23-21(26)20-14-19(16-8-9-16)24-25(20)17-4-2-1-3-5-17/h1-7,10-11,14,16H,8-9,12-13H2,(H3,22,23,26,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=60.0505 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.49 g/mol | logS: -4.5331 | SlogP: 2.69377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0286335 | Sterimol/B1: 2.54418 | Sterimol/B2: 3.34755 | Sterimol/B3: 3.44594 | |||
| Sterimol/B4: 11.0666 | Sterimol/L: 19.1649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.223 | Positive charged surface: 366.248 | Negative charged surface: 333.975 | Volume: 383.125 | |||
| Hydrophobic surface: 503.892 | Hydrophilic surface: 196.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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