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| SMILES: | s1cccc1CC(NC(=O)C1N(CCC(OCC#C)C1)C(=O)CSCC(=O)N)C(=O)N |
| InChI: | InChI=1/C20H26N4O5S2/c1-2-7-29-13-5-6-24(18(26)12-30-11-17(21)25)16(9-13)20(28)23-15(19(22)27)10-14-4-3-8-31-14/h1,3-4,8,13,15-16H,5-7,9-12H2,(H2,21,25)(H2,22,27)(H,23,28)/t13-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.583 g/mol | logS: -4.6284 | SlogP: -0.511422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140675 | Sterimol/B1: 3.55453 | Sterimol/B2: 5.71973 | Sterimol/B3: 5.87101 | |||
| Sterimol/B4: 8.78362 | Sterimol/L: 18.1556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.896 | Positive charged surface: 454.126 | Negative charged surface: 292.77 | Volume: 421.75 | |||
| Hydrophobic surface: 459.593 | Hydrophilic surface: 287.303 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.