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| SMILES: | S(=O)(=O)(NC(C(=O)N(CC)CC)c1ccccc1)c1cc2CCC(=O)Nc2cc1 |
| InChI: | InChI=1/C21H25N3O4S/c1-3-24(4-2)21(26)20(15-8-6-5-7-9-15)23-29(27,28)17-11-12-18-16(14-17)10-13-19(25)22-18/h5-9,11-12,14,20,23H,3-4,10,13H2,1-2H3,(H,22,25)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.7002 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.514 g/mol | logS: -3.97964 | SlogP: 2.55477 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.239604 | Sterimol/B1: 2.42678 | Sterimol/B2: 3.44661 | Sterimol/B3: 6.02984 | |||
| Sterimol/B4: 9.02826 | Sterimol/L: 15.5125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.317 | Positive charged surface: 359.678 | Negative charged surface: 262.639 | Volume: 386.25 | |||
| Hydrophobic surface: 432.58 | Hydrophilic surface: 189.737 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.