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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.2906 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: 0.0913838 | Sterimol/B1: 2.28264 | Sterimol/B2: 4.1589 | Sterimol/B3: 5.04665 | |||
| Sterimol/B4: 9.51544 | Sterimol/L: 17.123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.362 | Positive charged surface: 377.726 | Negative charged surface: 312.066 | Volume: 404.875 | |||
| Hydrophobic surface: 589.561 | Hydrophilic surface: 105.801 | |||||
| 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.