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| SMILES: | S(C(c1ccccc1)c1ccccc1)CC(NC(=O)CNC(OC(C)(C)C)=O)C(=O)NCC(=O) [O-] |
| InChI: | InChI=1/C25H31N3O6S/c1-25(2,3)34-24(33)27-14-20(29)28-19(23(32)26-15-21(30)31)16-35-22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,29)(H,30,31)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.1119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.596 g/mol | logS: -5.95067 | SlogP: 1.4803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0517139 | Sterimol/B1: 3.51779 | Sterimol/B2: 4.65382 | Sterimol/B3: 5.66386 | |||
| Sterimol/B4: 11.0317 | Sterimol/L: 20.3202 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 865.08 | Positive charged surface: 510.533 | Negative charged surface: 354.547 | Volume: 478.25 | |||
| Hydrophobic surface: 579.087 | Hydrophilic surface: 285.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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