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| SMILES: | S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCC1)NCc1ccccc1 |
| InChI: | InChI=1/C24H27N3O2S/c1-29-21-12-11-18-13-19(23(28)26-22(18)14-21)16-27(20-9-5-6-10-20)24(30)25-15-17-7-3-2-4-8-17/h2-4,7-8,11-14,20H,5-6,9-10,15-16H2,1H3,(H,25,30)(H,26,28) |
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Potential Energy Epot(MMFF94)=147.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.565 g/mol | logS: -6.36036 | SlogP: 4.6164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129249 | Sterimol/B1: 2.21222 | Sterimol/B2: 3.57719 | Sterimol/B3: 6.05283 | |||
| Sterimol/B4: 8.92108 | Sterimol/L: 18.3125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.444 | Positive charged surface: 444.86 | Negative charged surface: 229.585 | Volume: 406.125 | |||
| Hydrophobic surface: 566.035 | Hydrophilic surface: 108.409 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.