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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(=O)C) cc1 |
| InChI: | InChI=1/C25H25N3O5S2/c1-19(29)27-35(32,33)21-14-12-20(13-15-21)26-25(31)22-9-3-4-10-23(22)34-24(30)11-5-8-18-28-16-6-2-7-17-28/h2-4,6-7,9-10,12-17H,5,8,11,18H2,1H3,(H-,26,27,29,31)/p+1 |
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Potential Energy Epot(MMFF94)=80.0483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.631 g/mol | logS: -5.8874 | SlogP: 3.8068 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0837585 | Sterimol/B1: 2.09116 | Sterimol/B2: 2.5703 | Sterimol/B3: 6.32558 | |||
| Sterimol/B4: 14.3871 | Sterimol/L: 17.3654 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.994 | Positive charged surface: 473.513 | Negative charged surface: 344.48 | Volume: 461.125 | |||
| Hydrophobic surface: 602.473 | Hydrophilic surface: 215.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.