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| SMILES: | S(=O)(=O)(N(C(C(C)C)C(=O)NO)CC[NH+]1CCOCC1)c1ccc(NC(=O)c2ccc (cc2)CCCCC)cc1 |
| InChI: | InChI=1/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/p+1/t27-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.029 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 575.751 g/mol | logS: -6.78091 | SlogP: 2.10737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0354244 | Sterimol/B1: 4.54955 | Sterimol/B2: 4.72807 | Sterimol/B3: 4.85866 | |||
| Sterimol/B4: 8.15781 | Sterimol/L: 25.2375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 931.178 | Positive charged surface: 631.271 | Negative charged surface: 299.907 | Volume: 558.25 | |||
| Hydrophobic surface: 671.811 | Hydrophilic surface: 259.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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