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| SMILES: | S=C(Nc1ccccc1)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCCO |
| InChI: | InChI=1/C22H25N3O4S/c1-28-19-12-15-11-16(21(27)24-18(15)13-20(19)29-2)14-25(9-6-10-26)22(30)23-17-7-4-3-5-8-17/h3-5,7-8,11-13,26H,6,9-10,14H2,1-2H3,(H,23,30)(H,24,27) |
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Potential Energy Epot(MMFF94)=130.295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.525 g/mol | logS: -5.51001 | SlogP: 3.1207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0954385 | Sterimol/B1: 3.05924 | Sterimol/B2: 3.59004 | Sterimol/B3: 5.39554 | |||
| Sterimol/B4: 9.63313 | Sterimol/L: 16.5078 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.754 | Positive charged surface: 495.084 | Negative charged surface: 217.67 | Volume: 398.25 | |||
| Hydrophobic surface: 537.771 | Hydrophilic surface: 174.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.