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| SMILES: | S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C |
| InChI: | InChI=1/C23H30N2O3S/c1-19(11-12-20-9-5-4-6-10-20)24-23(26)21-13-15-22(16-14-21)29(27,28)25-17-7-2-3-8-18-25/h4-6,9-10,13-16,19H,2-3,7-8,11-12,17-18H2,1H3,(H,24,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.1628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.57 g/mol | logS: -4.75884 | SlogP: 4.00237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443685 | Sterimol/B1: 2.24612 | Sterimol/B2: 2.30325 | Sterimol/B3: 6.22472 | |||
| Sterimol/B4: 8.36863 | Sterimol/L: 21.1007 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.467 | Positive charged surface: 436.995 | Negative charged surface: 271.472 | Volume: 405.875 | |||
| Hydrophobic surface: 609.855 | Hydrophilic surface: 98.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.