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| SMILES: | S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc ccn2)cc1 |
| InChI: | InChI=1/C25H21N5O5S2/c31-24(28-20-9-11-21(12-10-20)36(32,33)29-25-26-14-4-15-27-25)19-6-3-7-22(17-19)37(34,35)30-16-13-18-5-1-2-8-23(18)30/h1-12,14-15,17H,13,16H2,(H,28,31)(H,26,27,29) |
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Potential Energy Epot(MMFF94)=69.7572 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.605 g/mol | logS: -6.4426 | SlogP: 3.28107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0596924 | Sterimol/B1: 2.52166 | Sterimol/B2: 3.84685 | Sterimol/B3: 5.05651 | |||
| Sterimol/B4: 9.66451 | Sterimol/L: 20.5124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.781 | Positive charged surface: 432.661 | Negative charged surface: 349.12 | Volume: 454.875 | |||
| Hydrophobic surface: 577.279 | Hydrophilic surface: 204.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.