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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(O)=O)=C(C1)C |
| InChI: | InChI=1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.395 g/mol | logS: -3.0434 | SlogP: 0.5404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139804 | Sterimol/B1: 3.09194 | Sterimol/B2: 4.41458 | Sterimol/B3: 5.2032 | |||
| Sterimol/B4: 5.40491 | Sterimol/L: 13.8137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.728 | Positive charged surface: 306.381 | Negative charged surface: 225.196 | Volume: 304.625 | |||
| Hydrophobic surface: 321.601 | Hydrophilic surface: 245.127 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
