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| SMILES: | S1(=O)(=O)CC(N(C(=O)COC(=O)c2cc3c4CC(CCc4[nH]c3cc2)C)C)CC1 |
| InChI: | InChI=1/C21H26N2O5S/c1-13-3-5-18-16(9-13)17-10-14(4-6-19(17)22-18)21(25)28-11-20(24)23(2)15-7-8-29(26,27)12-15/h4,6,10,13,15,22H,3,5,7-9,11-12H2,1-2H3/t13-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.6246 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.514 g/mol | logS: -4.1889 | SlogP: 2.09494 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0190871 | Sterimol/B1: 2.30079 | Sterimol/B2: 3.45026 | Sterimol/B3: 3.77189 | |||
| Sterimol/B4: 7.30189 | Sterimol/L: 21.8608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.005 | Positive charged surface: 446.128 | Negative charged surface: 235.077 | Volume: 382.125 | |||
| Hydrophobic surface: 488.124 | Hydrophilic surface: 197.881 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.