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| SMILES: | s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC(OC(C3)C)C)c c2)cc1 |
| InChI: | InChI=1/C22H24N4O6S3/c1-15-13-26(14-16(2)32-15)35(30,31)20-7-3-17(4-8-20)21(27)24-18-5-9-19(10-6-18)34(28,29)25-22-23-11-12-33-22/h3-12,15-16H,13-14H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.4502 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.654 g/mol | logS: -5.34754 | SlogP: 2.9941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0606483 | Sterimol/B1: 2.87943 | Sterimol/B2: 4.02667 | Sterimol/B3: 6.24091 | |||
| Sterimol/B4: 6.25673 | Sterimol/L: 20.6735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.196 | Positive charged surface: 423.297 | Negative charged surface: 323.899 | Volume: 445.875 | |||
| Hydrophobic surface: 492.971 | Hydrophilic surface: 254.225 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.