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| SMILES: | S=C(Nc1ccccc1)N(CC1=Cc2c(NC1=O)c(ccc2C)C)CCCO |
| InChI: | InChI=1/C22H25N3O2S/c1-15-9-10-16(2)20-19(15)13-17(21(27)24-20)14-25(11-6-12-26)22(28)23-18-7-4-3-5-8-18/h3-5,7-10,13,26H,6,11-12,14H2,1-2H3,(H,23,28)(H,24,27) |
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Potential Energy Epot(MMFF94)=112.387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.527 g/mol | logS: -6.04364 | SlogP: 3.72034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115505 | Sterimol/B1: 2.73819 | Sterimol/B2: 3.26971 | Sterimol/B3: 5.62971 | |||
| Sterimol/B4: 9.94156 | Sterimol/L: 14.8902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.101 | Positive charged surface: 413.319 | Negative charged surface: 244.782 | Volume: 383.375 | |||
| Hydrophobic surface: 518.816 | Hydrophilic surface: 139.285 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.