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| SMILES: | s1cc(nc1N)/C(=N/OC(C(=O)[O-])(C)C)/C(=O)NC1C2SCC(C[n+]3ccccc 3)=C(N2C1=O)C(=O)[O-] |
| InChI: | InChI=1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.52 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 545.577 g/mol | logS: -4.82573 | SlogP: -2.3675 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0816249 | Sterimol/B1: 2.82529 | Sterimol/B2: 4.30475 | Sterimol/B3: 6.83407 | |||
| Sterimol/B4: 7.70558 | Sterimol/L: 19.8788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.022 | Positive charged surface: 374.76 | Negative charged surface: 359.054 | Volume: 459.5 | |||
| Hydrophobic surface: 394.978 | Hydrophilic surface: 375.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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