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| SMILES: | S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)NC1CCCCC1 |
| InChI: | InChI=1/C23H30N2O3S/c1-18(20-8-4-2-5-9-20)25-29(27,28)22-15-12-19(13-16-22)14-17-23(26)24-21-10-6-3-7-11-21/h2,4-5,8-9,12-13,15-16,18,21,25H,3,6-7,10-11,14,17H2,1H3,(H,24,26)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.5243 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.57 g/mol | logS: -4.87863 | SlogP: 4.20307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046503 | Sterimol/B1: 2.28315 | Sterimol/B2: 4.169 | Sterimol/B3: 5.69875 | |||
| Sterimol/B4: 6.64739 | Sterimol/L: 20.7508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.872 | Positive charged surface: 459.215 | Negative charged surface: 265.658 | Volume: 406.375 | |||
| Hydrophobic surface: 595.738 | Hydrophilic surface: 129.134 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.