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| SMILES: | Clc1c2c(nc3c(cccc3)c2Nc2ccc(S(=O)(=O)NC(N)=N)cc2)c(cc1)C(=O) NCC[NH+](C)C |
| InChI: | InChI=1/C25H26ClN7O3S/c1-33(2)14-13-29-24(34)18-11-12-19(26)21-22(17-5-3-4-6-20(17)31-23(18)21)30-15-7-9-16(10-8-15)37(35,36)32-25(27)28/h3-12H,13-14H2,1-2H3,(H,29,34)(H,30,31)(H4,27,28,32)/p+1 |
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Potential Energy Epot(MMFF94)=29.2626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 541.056 g/mol | logS: -6.76749 | SlogP: 1.83107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0356202 | Sterimol/B1: 3.37724 | Sterimol/B2: 3.96323 | Sterimol/B3: 4.33362 | |||
| Sterimol/B4: 9.02253 | Sterimol/L: 22.3338 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.791 | Positive charged surface: 500.184 | Negative charged surface: 312.665 | Volume: 480.375 | |||
| Hydrophobic surface: 515.92 | Hydrophilic surface: 304.871 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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