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| SMILES: | S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCC1OCCC1 |
| InChI: | InChI=1/C16H24N2O4S/c1-3-18(4-2)23(20,21)15-9-5-7-13(11-15)16(19)17-12-14-8-6-10-22-14/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3,(H,17,19)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.7265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.444 g/mol | logS: -2.79401 | SlogP: 1.6259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589723 | Sterimol/B1: 2.55792 | Sterimol/B2: 3.35282 | Sterimol/B3: 5.04623 | |||
| Sterimol/B4: 7.26738 | Sterimol/L: 18.237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.113 | Positive charged surface: 398.43 | Negative charged surface: 197.683 | Volume: 320.875 | |||
| Hydrophobic surface: 452.87 | Hydrophilic surface: 143.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.