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| SMILES: | S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(=O)[O-])C |
| InChI: | InChI=1/C18H26N2O5S/c1-3-7-14(16(21)19-15(17(22)23)10-11-26-2)20-18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)/p-1/t14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.6776 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.473 g/mol | logS: -4.27454 | SlogP: 1.3357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0632922 | Sterimol/B1: 2.27816 | Sterimol/B2: 3.39261 | Sterimol/B3: 3.90612 | |||
| Sterimol/B4: 12.8578 | Sterimol/L: 17.5797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.424 | Positive charged surface: 414.085 | Negative charged surface: 285.34 | Volume: 365.375 | |||
| Hydrophobic surface: 478.655 | Hydrophilic surface: 220.769 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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