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| SMILES: | S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(C)c1C)C |
| InChI: | InChI=1/C24H31N3O4S/c1-17-10-9-15-22(18(17)2)27(32(3,30)31)16-23(28)26-21-14-8-7-13-20(21)24(29)25-19-11-5-4-6-12-19/h7-10,13-15,19H,4-6,11-12,16H2,1-3H3,(H,25,29)(H,26,28) |
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Potential Energy Epot(MMFF94)=110.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.595 g/mol | logS: -5.54653 | SlogP: 3.77064 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117431 | Sterimol/B1: 2.04032 | Sterimol/B2: 4.17756 | Sterimol/B3: 5.76951 | |||
| Sterimol/B4: 10.9689 | Sterimol/L: 16.9638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.34 | Positive charged surface: 469.651 | Negative charged surface: 274.69 | Volume: 437 | |||
| Hydrophobic surface: 641.419 | Hydrophilic surface: 102.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.