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| SMILES: | s1c2cc(S(=O)(=O)N3CCCCC3)ccc2nc1NC(=O)C(N1C(=O)c2c(cccc2)C1= O)C |
| InChI: | InChI=1/C23H22N4O5S2/c1-14(27-21(29)16-7-3-4-8-17(16)22(27)30)20(28)25-23-24-18-10-9-15(13-19(18)33-23)34(31,32)26-11-5-2-6-12-26/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,24,25,28)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.6805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.584 g/mol | logS: -6.21293 | SlogP: 3.0941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0431033 | Sterimol/B1: 2.32056 | Sterimol/B2: 3.98719 | Sterimol/B3: 4.72728 | |||
| Sterimol/B4: 8.06979 | Sterimol/L: 21.3843 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.443 | Positive charged surface: 423.571 | Negative charged surface: 320.872 | Volume: 426.625 | |||
| Hydrophobic surface: 546.697 | Hydrophilic surface: 197.746 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.