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| SMILES: | S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C23H30N2O3S/c1-18(20-8-4-2-5-9-20)24-23(26)17-14-19-12-15-22(16-13-19)29(27,28)25-21-10-6-3-7-11-21/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)=29.9813 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: 0.0586798 | Sterimol/B1: 2.25558 | Sterimol/B2: 4.95808 | Sterimol/B3: 4.97469 | |||
| Sterimol/B4: 6.41178 | Sterimol/L: 21.0761 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.84 | Positive charged surface: 452.074 | Negative charged surface: 274.766 | Volume: 406.5 | |||
| Hydrophobic surface: 596.712 | Hydrophilic surface: 130.128 | |||||
| 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.