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| SMILES: | Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NC2CCCC(C)C2C)ccc1 |
| InChI: | InChI=1/C24H25ClN2OS/c1-15-7-5-12-21(16(15)2)27-24(28)20-14-23(26-22-11-4-3-10-19(20)22)29-18-9-6-8-17(25)13-18/h3-4,6,8-11,13-16,21H,5,7,12H2,1-2H3,(H,27,28)/t15-,16-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.8429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.996 g/mol | logS: -8.19849 | SlogP: 6.5939 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0498906 | Sterimol/B1: 2.44407 | Sterimol/B2: 2.61403 | Sterimol/B3: 5.80291 | |||
| Sterimol/B4: 8.63108 | Sterimol/L: 18.8102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.219 | Positive charged surface: 380.872 | Negative charged surface: 312.778 | Volume: 404 | |||
| Hydrophobic surface: 587.823 | Hydrophilic surface: 111.396 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.