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| SMILES: | S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)NCc1ccccc1 |
| InChI: | InChI=1/C22H25N3O3S/c1-28-19-8-9-20-17(13-19)12-18(21(27)24-20)15-25(10-5-11-26)22(29)23-14-16-6-3-2-4-7-16/h2-4,6-9,12-13,26H,5,10-11,14-15H2,1H3,(H,23,29)(H,24,27) |
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Potential Energy Epot(MMFF94)=73.3498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.526 g/mol | logS: -5.40367 | SlogP: 3.0562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0827353 | Sterimol/B1: 3.20466 | Sterimol/B2: 3.84197 | Sterimol/B3: 5.02911 | |||
| Sterimol/B4: 8.40366 | Sterimol/L: 18.3546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.213 | Positive charged surface: 462.545 | Negative charged surface: 241.668 | Volume: 393 | |||
| Hydrophobic surface: 527.651 | Hydrophilic surface: 176.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.