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| SMILES: | Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1sc2c(n1)CC[NH+](C2)Cc1c cccc1 |
| InChI: | InChI=1/C25H27ClN4O3S2/c26-20-10-9-19(15-23(20)35(32,33)30-12-5-2-6-13-30)24(31)28-25-27-21-11-14-29(17-22(21)34-25)16-18-7-3-1-4-8-18/h1,3-4,7-10,15H,2,5-6,11-14,16-17H2,(H,27,28,31)/p+1 |
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Potential Energy Epot(MMFF94)=32.3281 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.109 g/mol | logS: -6.33291 | SlogP: 3.89737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0514657 | Sterimol/B1: 2.58587 | Sterimol/B2: 4.24503 | Sterimol/B3: 4.91912 | |||
| Sterimol/B4: 7.48157 | Sterimol/L: 23.1995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.138 | Positive charged surface: 492.332 | Negative charged surface: 318.805 | Volume: 480.125 | |||
| Hydrophobic surface: 672.521 | Hydrophilic surface: 138.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules
