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| SMILES: | s1cccc1C1C(C(OC)=O)C(N=C(SCC(=O)NC2CC2)C1C#N)=C |
| InChI: | InChI=1/C18H19N3O3S2/c1-10-15(18(23)24-2)16(13-4-3-7-25-13)12(8-19)17(20-10)26-9-14(22)21-11-5-6-11/h3-4,7,11-12,15-16H,1,5-6,9H2,2H3,(H,21,22)/t12-,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.5 g/mol | logS: -4.30917 | SlogP: 2.69828 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0898035 | Sterimol/B1: 2.097 | Sterimol/B2: 4.08693 | Sterimol/B3: 5.35647 | |||
| Sterimol/B4: 7.39068 | Sterimol/L: 18.3029 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.632 | Positive charged surface: 385.422 | Negative charged surface: 242.21 | Volume: 347.75 | |||
| Hydrophobic surface: 408.746 | Hydrophilic surface: 218.886 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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