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| SMILES: | Clc1cc(-n2cc(c3c2ncnc3NCCc2ccc(S(=O)([O-])=[NH])cc2)-c2ccccc 2)ccc1C |
| InChI: | InChI=1/C27H23ClN5O2S/c1-18-7-10-21(15-24(18)28)33-16-23(20-5-3-2-4-6-20)25-26(31-17-32-27(25)33)30-14-13-19-8-11-22(12-9-19)36(29,34)35/h2-12,15-17H,13-14H2,1H3,(H2-,29,30,31,32,34,35)/q-1 |
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Potential Energy Epot(MMFF94)=95.2116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 517.033 g/mol | logS: -9.0418 | SlogP: 5.67549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0318232 | Sterimol/B1: 3.51023 | Sterimol/B2: 3.7823 | Sterimol/B3: 4.25162 | |||
| Sterimol/B4: 9.01438 | Sterimol/L: 23.5377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.995 | Positive charged surface: 418.507 | Negative charged surface: 393.112 | Volume: 469.75 | |||
| Hydrophobic surface: 640.773 | Hydrophilic surface: 175.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| 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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