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| SMILES: | s1ccnc1NC(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1 |
| InChI: | InChI=1/C18H17N3O4S/c22-15(21-18-19-9-10-26-18)11-5-7-12(8-6-11)20-16(23)13-3-1-2-4-14(13)17(24)25/h1-2,5-10,13-14H,3-4H2,(H,20,23)(H,24,25)(H,19,21,22)/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.8152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.417 g/mol | logS: -2.95563 | SlogP: 3.0009 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637177 | Sterimol/B1: 3.53408 | Sterimol/B2: 3.65338 | Sterimol/B3: 4.85241 | |||
| Sterimol/B4: 4.88798 | Sterimol/L: 18.0451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.311 | Positive charged surface: 354.839 | Negative charged surface: 243.473 | Volume: 325.625 | |||
| Hydrophobic surface: 408.656 | Hydrophilic surface: 189.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules
