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| SMILES: | S(CC(=O)N1CCCc2c1cccc2)c1nc(N)c(NC(=O)c2occc2)c(O)n1 |
| InChI: | InChI=1/C20H19N5O4S/c21-17-16(22-18(27)14-8-4-10-29-14)19(28)24-20(23-17)30-11-15(26)25-9-3-6-12-5-1-2-7-13(12)25/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,27)(H3,21,23,24,28) |
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Potential Energy Epot(MMFF94)=103.643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.469 g/mol | logS: -5.88997 | SlogP: 2.68117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0184029 | Sterimol/B1: 2.68326 | Sterimol/B2: 4.06087 | Sterimol/B3: 4.88996 | |||
| Sterimol/B4: 5.32387 | Sterimol/L: 21.7698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.708 | Positive charged surface: 414.843 | Negative charged surface: 273.865 | Volume: 371.875 | |||
| Hydrophobic surface: 436.937 | Hydrophilic surface: 251.771 | |||||
| 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.