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| SMILES: | S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C23H30N2O3S/c26-23(25-21-10-6-1-2-7-11-21)17-14-19-12-15-22(16-13-19)29(27,28)24-18-20-8-4-3-5-9-20/h3-5,8-9,12-13,15-16,21,24H,1-2,6-7,10-11,14,17-18H2,(H,25,26) |
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Potential Energy Epot(MMFF94)=39.6903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.57 g/mol | logS: -5.06664 | SlogP: 4.20307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.03215 | Sterimol/B1: 3.1516 | Sterimol/B2: 3.18073 | Sterimol/B3: 4.74002 | |||
| Sterimol/B4: 6.68999 | Sterimol/L: 23.178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.981 | Positive charged surface: 459.931 | Negative charged surface: 279.05 | Volume: 405.375 | |||
| Hydrophobic surface: 615.066 | Hydrophilic surface: 123.915 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.