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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC=1)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H29N3O3S/c27-23(25-15-13-18-7-2-1-3-8-18)20-11-6-16-26(17-20)30(28,29)21-12-4-9-19-10-5-14-24-22(19)21/h4-5,7,9-10,12,14,20H,1-3,6,8,11,13,15-17H2,(H,25,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.3339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.569 g/mol | logS: -4.33576 | SlogP: 3.6422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920639 | Sterimol/B1: 2.51405 | Sterimol/B2: 3.82621 | Sterimol/B3: 6.48167 | |||
| Sterimol/B4: 8.03172 | Sterimol/L: 18.4856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.97 | Positive charged surface: 469.374 | Negative charged surface: 218.156 | Volume: 407 | |||
| Hydrophobic surface: 581.901 | Hydrophilic surface: 110.069 | |||||
| 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.