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| SMILES: | Brc1ccc(S(=O)(=O)CCN2C(=O)N3N(CC=CC3C(=O)NCC3CCC(CC3)C(=[NH2 +])N)C2=O)cc1 |
| InChI: | InChI=1/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/p+1/t15-,16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.0637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 582.5 g/mol | logS: -4.87196 | SlogP: 0.2747 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0589811 | Sterimol/B1: 2.85397 | Sterimol/B2: 4.52609 | Sterimol/B3: 5.0556 | |||
| Sterimol/B4: 9.76675 | Sterimol/L: 23.3075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.94 | Positive charged surface: 506.974 | Negative charged surface: 333.967 | Volume: 481.5 | |||
| Hydrophobic surface: 538.802 | Hydrophilic surface: 302.138 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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