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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C20H23N3O3S/c21-27(25,26)17-10-8-15(9-11-17)12-13-22-20(24)7-3-4-16-14-23-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,23H,3-4,7,12-13H2,(H3,21,22,24,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=42.6962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.48 g/mol | logS: -4.04644 | SlogP: 2.82104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0311719 | Sterimol/B1: 2.50351 | Sterimol/B2: 3.29041 | Sterimol/B3: 4.48938 | |||
| Sterimol/B4: 6.96476 | Sterimol/L: 22.4856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.827 | Positive charged surface: 384.62 | Negative charged surface: 294.091 | Volume: 363.75 | |||
| Hydrophobic surface: 481.852 | Hydrophilic surface: 200.975 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 3 | 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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