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| SMILES: | S(CC(=O)NCc1cc2OCOc2cc1)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CCCC |
| InChI: | InChI=1/C21H24N4O5S2/c1-2-3-8-25-17-6-5-15(32(22,27)28)10-16(17)24-21(25)31-12-20(26)23-11-14-4-7-18-19(9-14)30-13-29-18/h4-7,9-10H,2-3,8,11-13H2,1H3,(H3,22,23,26,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=38.7507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.57 g/mol | logS: -6.5125 | SlogP: 3.478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612738 | Sterimol/B1: 2.47023 | Sterimol/B2: 2.57544 | Sterimol/B3: 5.86226 | |||
| Sterimol/B4: 12.4757 | Sterimol/L: 19.2994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.887 | Positive charged surface: 453.384 | Negative charged surface: 317.503 | Volume: 413.5 | |||
| Hydrophobic surface: 487.83 | Hydrophilic surface: 283.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| 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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