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| SMILES: | S1C2C(N=C1Nc1cc(ccc1)C(=O)NCC[NH+](CC)CC)CS(=O)(=O)C2 |
| InChI: | InChI=1/C18H26N4O3S2/c1-3-22(4-2)9-8-19-17(23)13-6-5-7-14(10-13)20-18-21-15-11-27(24,25)12-16(15)26-18/h5-7,10,15-16H,3-4,8-9,11-12H2,1-2H3,(H,19,23)(H,20,21)/p+1/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.48 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.571 g/mol | logS: -3.81248 | SlogP: 0.0214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0311097 | Sterimol/B1: 2.3959 | Sterimol/B2: 3.25957 | Sterimol/B3: 3.48271 | |||
| Sterimol/B4: 10.1244 | Sterimol/L: 20.1283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.263 | Positive charged surface: 442.598 | Negative charged surface: 255.665 | Volume: 381.125 | |||
| Hydrophobic surface: 451.496 | Hydrophilic surface: 246.767 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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