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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(N 3CC[NH+](CC3)C)ccc2n1 |
| InChI: | InChI=1/C25H24N7O2S/c1-31-10-12-32(13-11-31)18-5-9-21-23(15-18)30-25(28-21)17-4-8-20-22(14-17)29-24(27-20)16-2-6-19(7-3-16)35(26,33)34/h2-9,14-15H,10-13H2,1H3,(H3-,26,27,28,29,30,33,34)/q-1/p+1 |
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Potential Energy Epot(MMFF94)=118.115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.588 g/mol | logS: -7.79635 | SlogP: 2.0795 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0101267 | Sterimol/B1: 2.55527 | Sterimol/B2: 4.11386 | Sterimol/B3: 4.37993 | |||
| Sterimol/B4: 5.67819 | Sterimol/L: 26.5244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.456 | Positive charged surface: 489.63 | Negative charged surface: 299.826 | Volume: 447.25 | |||
| Hydrophobic surface: 559.089 | Hydrophilic surface: 230.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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