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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNCC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C18H29N3O3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-20-11-10-15-6-8-16(9-7-15)25(19,23)24/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3,(H,21,22)(H2,19,23,24)/t13-,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.6107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.514 g/mol | logS: -3.77416 | SlogP: 1.40697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0485718 | Sterimol/B1: 2.83921 | Sterimol/B2: 2.86812 | Sterimol/B3: 5.23967 | |||
| Sterimol/B4: 5.85086 | Sterimol/L: 20.7147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.12 | Positive charged surface: 433.386 | Negative charged surface: 224.735 | Volume: 355.5 | |||
| Hydrophobic surface: 440.918 | Hydrophilic surface: 217.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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