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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)Nc1ccccc1)C(OC(C)(C)C)=O)C(=O)Cc1ccccc 1 |
| InChI: | InChI=1/C26H33N3O4S/c1-25(2,3)33-23(31)20(28-24(32)27-18-14-10-7-11-15-18)22-29-21(26(4,5)34-22)19(30)16-17-12-8-6-9-13-17/h6-15,20-22,29H,16H2,1-5H3,(H2,27,28,32)/t20-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=142.915 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.633 g/mol | logS: -6.42152 | SlogP: 4.13987 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.13962 | Sterimol/B1: 2.08413 | Sterimol/B2: 6.36992 | Sterimol/B3: 8.37351 | |||
| Sterimol/B4: 8.4464 | Sterimol/L: 18.6228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.01 | Positive charged surface: 495.754 | Negative charged surface: 298.256 | Volume: 469.125 | |||
| Hydrophobic surface: 612.262 | Hydrophilic surface: 181.748 | |||||
| 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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Ions/Tautomers related molecules: no related molecules available.