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| SMILES: | Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)NC1CC[NH+](CC1)Cc1 ccccc1 |
| InChI: | InChI=1/C24H27ClN4O3S2/c25-19-7-6-17(12-20(19)27-24-28-21-14-34(31,32)15-22(21)33-24)23(30)26-18-8-10-29(11-9-18)13-16-4-2-1-3-5-16/h1-7,12,18,21-22H,8-11,13-15H2,(H,26,30)(H,27,28)/p+1/t21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.2368 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.098 g/mol | logS: -6.21263 | SlogP: 2.264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0522607 | Sterimol/B1: 2.79291 | Sterimol/B2: 3.50482 | Sterimol/B3: 6.16013 | |||
| Sterimol/B4: 9.71209 | Sterimol/L: 19.573 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.97 | Positive charged surface: 452.318 | Negative charged surface: 349.652 | Volume: 464.375 | |||
| Hydrophobic surface: 600.887 | Hydrophilic surface: 201.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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