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| SMILES: | S(=O)([O-])(=[NH])c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)N2CC[N H+](CC2)CCOS(=O)(=O)C)cc1 |
| InChI: | InChI=1/C27H29N5O6S2/c1-39(34,35)38-18-17-31-13-15-32(16-14-31)27(33)23-7-4-6-22-25(21-5-2-3-8-24(21)30-26(22)23)29-19-9-11-20(12-10-19)40(28,36)37/h2-12H,13-18H2,1H3,(H3,28,29,30,33,36,37) |
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Potential Energy Epot(MMFF94)=126.859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 583.69 g/mol | logS: -6.11963 | SlogP: 1.4201 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0716978 | Sterimol/B1: 3.46773 | Sterimol/B2: 4.15757 | Sterimol/B3: 6.05536 | |||
| Sterimol/B4: 8.15263 | Sterimol/L: 22.7399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.248 | Positive charged surface: 465.645 | Negative charged surface: 356.443 | Volume: 509.5 | |||
| Hydrophobic surface: 601.742 | Hydrophilic surface: 225.506 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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