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| SMILES: | S(Oc1ccc(cc1)CN(Cc1ccccc1)C(=O)NC1CCCCC1)(=O)(=O)C |
| InChI: | InChI=1/C22H28N2O4S/c1-29(26,27)28-21-14-12-19(13-15-21)17-24(16-18-8-4-2-5-9-18)22(25)23-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16-17H2,1H3,(H,23,25) |
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Potential Energy Epot(MMFF94)=60.631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.542 g/mol | logS: -4.77875 | SlogP: 4.6023 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0642521 | Sterimol/B1: 3.23511 | Sterimol/B2: 3.94693 | Sterimol/B3: 5.03645 | |||
| Sterimol/B4: 7.76159 | Sterimol/L: 17.647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.472 | Positive charged surface: 411.668 | Negative charged surface: 268.804 | Volume: 395.875 | |||
| Hydrophobic surface: 565.412 | Hydrophilic surface: 115.06 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.