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| SMILES: | S1(=O)(=O)CC(N(C(=O)CN2C(=O)C3(NC2=O)CCCc2c3cccc2)C)CC1 |
| InChI: | InChI=1/C19H23N3O5S/c1-21(14-8-10-28(26,27)12-14)16(23)11-22-17(24)19(20-18(22)25)9-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,20,25)/t14-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.4803 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.475 g/mol | logS: -3.23161 | SlogP: 0.72697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0936324 | Sterimol/B1: 2.13568 | Sterimol/B2: 3.16153 | Sterimol/B3: 4.98718 | |||
| Sterimol/B4: 7.97623 | Sterimol/L: 16.3957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.935 | Positive charged surface: 375.634 | Negative charged surface: 245.301 | Volume: 354.75 | |||
| Hydrophobic surface: 438.309 | Hydrophilic surface: 182.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.